8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

C32H37FN8O2 — CID 134289089

IUPAC8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H37FN8O2/c1-19(20(2)24-6-5-7-25-30(32(43)34-4)26(33)17-38-31(24)25)14-35-29-13-27(39-18-40-29)23-15-36-28(37-16-23)12-22-8-10-41(11-9-22)21(3)42/h5-7,13,15-20,22H,8-12,14H2,1-4H3,(H,34,43)(H,35,39,40)/t19-,20?/m1/s1
InChIKeyOCTUUHNHMPFRMA-FIWHBWSRSA-N
MW584.70 g/mol
LogP4.63
Rot. Bonds9

About 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289089) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID134289089
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H37FN8O2/c1-19(20(2)24-6-5-7-25-30(32(43)34-4)26(33)17-38-31(24)25)14-35-29-13-27(39-18-40-29)23-15-36-28(37-16-23)12-22-8-10-41(11-9-22)21(3)42/h5-7,13,15-20,22H,8-12,14H2,1-4H3,(H,34,43)(H,35,39,40)/t19-,20?/m1/s1
InChIKeyOCTUUHNHMPFRMA-FIWHBWSRSA-N
XLogP4.63
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 134289089) is 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is OCTUUHNHMPFRMA-FIWHBWSRSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-19(20(2)24-6-5-7-25-30(32(43)34-4)26(33)17-38-31(24)25)14-35-29-13-27(39-18-40-29)23-15-36-28(37-16-23)12-22-8-10-41(11-9-22)21(3)42/h5-7,13,15-20,22H,8-12,14H2,1-4H3,(H,34,43)(H,35,39,40)/t19-,20?/m1/s1.
What are the key properties of 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).