N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide

C50H64F3N9O7 — CID 165179439

About N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide (PubChem CID 165179439) has the molecular formula C50H64F3N9O7 and a molecular weight of 960.11 g/mol. Its IUPAC name is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide
• PubChem CID: 165179439
• Molecular Formula: C50H64F3N9O7
• Molecular Weight: 960.11 g/mol
• Exact Mass: 959.49
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C=O)C2(NC3CCN(c4ccc5c(O)n(C6CCC(O)NC6O)c(O)c5c4)CC3)CCC(C)CC2)CC1
• InChI: InChI=1S/C50H64F3N9O7/c1-28-9-13-49(14-10-28,59-34-11-17-60(18-12-34)35-5-6-36-37(22-35)47(67)62(46(36)66)40-7-8-43(64)58-45(40)65)61(27-63)25-48(15-16-48)26-69-42-23-38-39(24-41(42)68-4)56-30(3)57-44(38)55-29(2)31-19-32(50(51,52)53)21-33(54)20-31/h5-6,19-24,27-29,34,40,43,45,58-59,64-67H,7-18,25-26,54H2,1-4H3,(H,55,56,57)/t28?,29-,40?,43?,45?,49?/m1/s1
• InChIKey: LAEDJBAVRUBHLH-MTCCFSTISA-N
• XLogP: 7.43
• TPSA: 215.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide?

The IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide (CID 165179439) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide.

What is the SMILES notation for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide?

The canonical SMILES for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C=O)C2(NC3CCN(c4ccc5c(O)n(C6CCC(O)NC6O)c(O)c5c4)CC3)CCC(C)CC2)CC1.

What is the InChIKey of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide?

The InChIKey is LAEDJBAVRUBHLH-MTCCFSTISA-N. The full InChI is InChI=1S/C50H64F3N9O7/c1-28-9-13-49(14-10-28,59-34-11-17-60(18-12-34)35-5-6-36-37(22-35)47(67)62(46(36)66)40-7-8-43(64)58-45(40)65)61(27-63)25-48(15-16-48)26-69-42-23-38-39(24-41(42)68-4)56-30(3)57-44(38)55-29(2)31-19-32(50(51,52)53)21-33(54)20-31/h5-6,19-24,27-29,34,40,43,45,58-59,64-67H,7-18,25-26,54H2,1-4H3,(H,55,56,57)/t28?,29-,40?,43?,45?,49?/m1/s1.

What are the key properties of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide has a molecular weight of 960.11 g/mol, XLogP of 7.43, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-N-[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]piperidin-4-yl]amino]-4-methylcyclohexyl]formamide is sourced from PubChem (CID 165179439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).