CAS 262444-48-4 4-CHLORO-5-IODO-7-(1,4-DIOXASPIRO[4.5]DECAN-8-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE molecular structure

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CAS RN: 262444-48-4

4-CHLORO-5-IODO-7-(1,4-DIOXASPIRO[4.5]DECAN-8-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20260318	100mg / 250mg / 1g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS262444-48-4
Purity/Analytical Methods: >99.0%

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262444-48-4 / 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine

Standard CAS: 262444-48-4 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

262444-48-4

Multi CAS

Molecular Formula

C14H15ClIN3O2

Molecular Weight

419.640000

Exact Mass

418.989750

SMILES

C1CC2(CCC1N3C=C(C4=C3N=CN=C4Cl)I)OCCO2

InChI

InChI=1S/C14H15ClIN3O2/c15-12-11-10(16)7-19(13(11)18-8-17-12)9-1-3-14(4-2-9)20-5-6-21-14/h7-9H,1-6H2

InChIKey

IJQRMNNJDXVVMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.57

Rotatable bonds

H-bond acceptors

Molar refractivity

87.4

TPSA

49.17

LogP / Solubility

WLOGP

3.55

MLOGP

3.15

XLogP3

2.9

Consensus LogP

3.2

Log S (ESOL)

-4.93

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.56

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.45

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.76

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

4-CHLORO-5-IODO-7-(1,4-DIOXASPIRO[4.5]DECAN-8-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE

Product Availability

262444-48-4 / 4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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