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

C30H35F2N9O — CID 121440536

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

8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 121440536) has the molecular formula C30H35F2N9O and a molecular weight of 575.67 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 121440536
• Molecular Formula: C30H35F2N9O
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• IUPAC Name: 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(CC(F)F)CC5)nc4)ncn3)cccc12
• InChI: InChI=1S/C30H35F2N9O/c1-19(22-5-4-6-23-24(29(42)33-2)7-10-34-28(22)23)14-35-27-13-25(38-18-39-27)20-15-36-30(37-16-20)40(3)21-8-11-41(12-9-21)17-26(31)32/h4-7,10,13,15-16,18-19,21,26H,8-9,11-12,14,17H2,1-3H3,(H,33,42)(H,35,38,39)/t19-/m1/s1
• InChIKey: KRMPYLJXZMEUQJ-LJQANCHMSA-N
• XLogP: 4.22
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 121440536) is 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

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

The canonical SMILES for 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.

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

The InChIKey is KRMPYLJXZMEUQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H35F2N9O/c1-19(22-5-4-6-23-24(29(42)33-2)7-10-34-28(22)23)14-35-27-13-25(38-18-39-27)20-15-36-30(37-16-20)40(3)21-8-11-41(12-9-21)17-26(31)32/h4-7,10,13,15-16,18-19,21,26H,8-9,11-12,14,17H2,1-3H3,(H,33,42)(H,35,38,39)/t19-/m1/s1.

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

8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).