CAS RN: 1231929-97-7
Abemaciclib
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250605 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1231929-97-7
- Purity/Analytical Methods: >99.0%
1231929-97-7 / N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
Basic Information
CAS
1231929-97-7
Multi CAS
No
Molecular Formula
C27H32F2N8
Molecular Weight
506.600000
Exact Mass
506.271799
SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F
InChI
InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKey
UZWDCWONPYILKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
140.71
TPSA
75
LogP / Solubility
WLOGP
4.94
MLOGP
4.38
XLogP3
3.8
Consensus LogP
4.37
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360 (60%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H361fd (20%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
H373 (80%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H400 (80%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (80%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P273, P280, P318, P319, P391, P405, and P501
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