1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide

C32H36F2N6O — CID 68945779

About 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide (PubChem CID 68945779) has the molecular formula C32H36F2N6O and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 68945779
• Molecular Formula: C32H36F2N6O
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide
• SMILES: Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)C4CCN(Cc5ccc(F)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1
• InChI: InChI=1S/C32H36F2N6O/c1-20-5-11-26-29(17-20)37-32(39(3)4)38-30(26)35-21(2)23-7-9-25(10-8-23)36-31(41)24-13-15-40(16-14-24)19-22-6-12-27(33)28(34)18-22/h5-12,17-18,21,24H,13-16,19H2,1-4H3,(H,36,41)(H,35,37,38)/t21-/m0/s1
• InChIKey: JMWWPTLJPVTWTM-NRFANRHFSA-N
• XLogP: 6.31
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide (CID 68945779) is 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)C4CCN(Cc5ccc(F)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide?

The InChIKey is JMWWPTLJPVTWTM-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36F2N6O/c1-20-5-11-26-29(17-20)37-32(39(3)4)38-30(26)35-21(2)23-7-9-25(10-8-23)36-31(41)24-13-15-40(16-14-24)19-22-6-12-27(33)28(34)18-22/h5-12,17-18,21,24H,13-16,19H2,1-4H3,(H,36,41)(H,35,37,38)/t21-/m0/s1.

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68945779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).