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

C32H38F2N8O — CID 134289314

IUPAC8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H38F2N8O/c1-20(21(2)24-5-4-6-25-26(32(43)35-3)7-10-36-31(24)25)15-37-30-14-27(40-19-41-30)23-16-38-29(39-17-23)13-22-8-11-42(12-9-22)18-28(33)34/h4-7,10,14,16-17,19-22,28H,8-9,11-13,15,18H2,1-3H3,(H,35,43)(H,37,40,41)/t20-,21?/m1/s1
InChIKeyOUIWOABKDNPDQZ-VQCQRNETSA-N
MW588.71 g/mol
LogP5.21
Rot. Bonds11

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

8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 134289314) has the molecular formula C32H38F2N8O and a molecular weight of 588.71 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID134289314
Molecular FormulaC32H38F2N8O
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H38F2N8O/c1-20(21(2)24-5-4-6-25-26(32(43)35-3)7-10-36-31(24)25)15-37-30-14-27(40-19-41-30)23-16-38-29(39-17-23)13-22-8-11-42(12-9-22)18-28(33)34/h4-7,10,14,16-17,19-22,28H,8-9,11-13,15,18H2,1-3H3,(H,35,43)(H,37,40,41)/t20-,21?/m1/s1
InChIKeyOUIWOABKDNPDQZ-VQCQRNETSA-N
XLogP5.21
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-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-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 134289314) is 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is OUIWOABKDNPDQZ-VQCQRNETSA-N. The full InChI is InChI=1S/C32H38F2N8O/c1-20(21(2)24-5-4-6-25-26(32(43)35-3)7-10-36-31(24)25)15-37-30-14-27(40-19-41-30)23-16-38-29(39-17-23)13-22-8-11-42(12-9-22)18-28(33)34/h4-7,10,14,16-17,19-22,28H,8-9,11-13,15,18H2,1-3H3,(H,35,43)(H,37,40,41)/t20-,21?/m1/s1.
What are the key properties of 8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(3S)-4-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 5.21, 11 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-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).