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CAS 1951483-29-6 LY3214996 molecular structure lightbox
CAS RN: 1951483-29-6

LY3214996

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Batchno.20260529 1mg / 5mg / 25mg Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20250203 1ml In stock Inquiry
  • Product code: starshine_CAS1951483-29-6
  • Purity/Analytical Methods: >99.0%
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1951483-29-6 / 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

Standard CAS: 1951483-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951483-29-6
Multi CAS
No
Molecular Formula
C22H27N7O2S
Molecular Weight
453.600000
Exact Mass
453.194694
SMILES
CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C
InChI
InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)
InChIKey
JNPRPMBJODOFEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
123.16
TPSA
88.41

LogP / Solubility

WLOGP
2.71
MLOGP
2.41
XLogP3
1.4
Consensus LogP
2.17
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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