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CAS 1134803-16-9 [2H4]-Imatinib molecular structure lightbox
CAS RN: 1134803-16-9

[2H4]-Imatinib

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1134803-16-9
  • Purity/Analytical Methods: >99.0%
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1134803-16-9 / 2,3,5,6-tetradeuterio-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Imatinib D4 | Imatinib-d4 | C29H31N7O

Standard CAS: 1134803-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134803-16-9
Multi CAS
No
Molecular Formula
C29H31N7O
Molecular Weight
497.600000
Exact Mass
497.284116
SMILES
[2H]C1=C(C(=C(C(=C1CN2CCN(CC2)C)[2H])[2H])C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)[2H]
InChI
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i6D,7D,8D,9D
InChIKey
KTUFNOKKBVMGRW-YKVCKAMESA-N
Synonyms
Imatinib D4 Imatinib-d4 C29H31N7O 2,3,5,6-tetradeuterio-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide orb2281233

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
146.89
TPSA
86.28

LogP / Solubility

WLOGP
4.59
MLOGP
4.07
XLogP3
3.5
Consensus LogP
4.05
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble

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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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