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

C29H32F2N8O — CID 134289174

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

8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide (PubChem CID 134289174) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
• PubChem CID: 134289174
• Molecular Formula: C29H32F2N8O
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(CC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
• InChI: InChI=1S/C29H32F2N8O/c1-32-29(40)23-6-10-34-28-20(3-2-4-22(23)28)5-9-33-27-14-24(37-18-38-27)21-15-35-26(36-16-21)13-19-7-11-39(12-8-19)17-25(30)31/h2-4,6,10,14-16,18-19,25H,5,7-9,11-13,17H2,1H3,(H,32,40)(H,33,37,38)
• InChIKey: YZRVISVVBUNAIX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 108.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide (CID 134289174) is 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(CC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.

What is the InChIKey of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?

The InChIKey is YZRVISVVBUNAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-32-29(40)23-6-10-34-28-20(3-2-4-22(23)28)5-9-33-27-14-24(37-18-38-27)21-15-35-26(36-16-21)13-19-7-11-39(12-8-19)17-25(30)31/h2-4,6,10,14-16,18-19,25H,5,7-9,11-13,17H2,1H3,(H,32,40)(H,33,37,38).

What are the key properties of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?

8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).