CAS 1192189-69-7 3-(4-(aMinoMethyl)-1-(5-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)piperidine-4-carboxaMido)phenyl diMethylcarbaMate molecular structure

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CAS RN: 1192189-69-7

3-(4-(aMinoMethyl)-1-(5-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)piperidine-4-carboxaMido)phenyl diMethylcarbaMate

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Product code: starshine_CAS1192189-69-7
Purity/Analytical Methods: >99.0%

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1192189-69-7 / [3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

LX7101 | LX-7101 | 74B3C4ZT96

Standard CAS: 1192189-69-7 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

1192189-69-7

Multi CAS

Yes

Molecular Formula

C23H29N7O3

Molecular Weight

451.500000

Exact Mass

451.233188

SMILES

CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(C)C

InChI

InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)

InChIKey

PWPNYABQEOGNNC-UHFFFAOYSA-N

Synonyms

LX7101 LX-7101 74B3C4ZT96 RefChem:154458 [3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.39

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

126.34

TPSA

129.47

LogP / Solubility

WLOGP

2.51

MLOGP

2.24

XLogP3

Consensus LogP

2.25

Log S (ESOL)

-4.23

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.08

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.28

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.69

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

3-(4-(aMinoMethyl)-1-(5-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)piperidine-4-carboxaMido)phenyl diMethylcarbaMate

Product Availability

1192189-69-7 / [3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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