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

C29H32F3N9O — CID 123149353

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

8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 123149353) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 123149353
• Molecular Formula: C29H32F3N9O
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.27
• IUPAC Name: 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)ccc(F)c12
• InChI: InChI=1S/C29H32F3N9O/c1-17(20-3-4-22(30)26-21(28(42)33-2)5-8-34-27(20)26)12-35-25-11-23(38-16-39-25)18-13-36-29(37-14-18)40-19-6-9-41(10-7-19)15-24(31)32/h3-5,8,11,13-14,16-17,19,24H,6-7,9-10,12,15H2,1-2H3,(H,33,42)(H,35,38,39)(H,36,37,40)
• InChIKey: SLSVVDIGUFLFQJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 120.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 123149353) is 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

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

The canonical SMILES for 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)ccc(F)c12.

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

The InChIKey is SLSVVDIGUFLFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-17(20-3-4-22(30)26-21(28(42)33-2)5-8-34-27(20)26)12-35-25-11-23(38-16-39-25)18-13-36-29(37-14-18)40-19-6-9-41(10-7-19)15-24(31)32/h3-5,8,11,13-14,16-17,19,24H,6-7,9-10,12,15H2,1-2H3,(H,33,42)(H,35,38,39)(H,36,37,40).

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

8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123149353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).