8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide

C30H33F3N8O — CID 134289157

About 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289157) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 134289157
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1c(F)cnc2c(CCNc3cc(-c4ccc(N(C)C5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
• InChI: InChI=1S/C30H33F3N8O/c1-34-30(42)28-22-5-3-4-19(29(22)37-16-23(28)31)8-11-35-26-14-24(38-18-39-26)20-6-7-27(36-15-20)40(2)21-9-12-41(13-10-21)17-25(32)33/h3-7,14-16,18,21,25H,8-13,17H2,1-2H3,(H,34,42)(H,35,38,39)
• InChIKey: YQKDWHNGDWZCCV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 134289157) is 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(CCNc3cc(-c4ccc(N(C)C5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.

What is the InChIKey of 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The InChIKey is YQKDWHNGDWZCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-34-30(42)28-22-5-3-4-19(29(22)37-16-23(28)31)8-11-35-26-14-24(38-18-39-26)20-6-7-27(36-15-20)40(2)21-9-12-41(13-10-21)17-25(32)33/h3-7,14-16,18,21,25H,8-13,17H2,1-2H3,(H,34,42)(H,35,38,39).

What are the key properties of 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).