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

C28H30F3N9O — CID 134289176

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

8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289176) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 134289176
• Molecular Formula: C28H30F3N9O
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.25
• IUPAC Name: 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1c(F)cnc2c(CCNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
• InChI: InChI=1S/C28H30F3N9O/c1-32-27(41)25-20-4-2-3-17(26(20)34-14-21(25)29)5-8-33-24-11-22(37-16-38-24)18-12-35-28(36-13-18)39-19-6-9-40(10-7-19)15-23(30)31/h2-4,11-14,16,19,23H,5-10,15H2,1H3,(H,32,41)(H,33,37,38)(H,35,36,39)
• InChIKey: BAMGILBWHPDRBG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 120.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 134289176) is 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(CCNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.

What is the InChIKey of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

The InChIKey is BAMGILBWHPDRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-32-27(41)25-20-4-2-3-17(26(20)34-14-21(25)29)5-8-33-24-11-22(37-16-38-24)18-12-35-28(36-13-18)39-19-6-9-40(10-7-19)15-23(30)31/h2-4,11-14,16,19,23H,5-10,15H2,1H3,(H,32,41)(H,33,37,38)(H,35,36,39).

What are the key properties of 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?

8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).