N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide

C41H47F3N8O5 — CID 175321508

About N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 175321508) has the molecular formula C41H47F3N8O5 and a molecular weight of 788.87 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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide.

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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 175321508
• Molecular Formula: C41H47F3N8O5
• Molecular Weight: 788.87 g/mol
• Exact Mass: 788.36
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C41H47F3N8O5/c1-24(27-17-28(41(42,43)44)19-29(45)18-27)46-37-32-20-35(34(56-4)21-33(32)47-25(2)48-37)57-23-40(12-13-40)22-50(3)38(54)26-9-14-51(15-10-26)30-5-7-31(8-6-30)52-16-11-36(53)49-39(52)55/h5-8,17-21,24,26H,9-16,22-23,45H2,1-4H3,(H,46,47,48)(H,49,53,55)/t24-/m1/s1
• InChIKey: GQIYLMNEXBEDMU-XMMPIXPASA-N
• XLogP: 6.70
• TPSA: 155.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.87
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide?

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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide (CID 175321508) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide.

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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide?

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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is GQIYLMNEXBEDMU-XMMPIXPASA-N. The full InChI is InChI=1S/C41H47F3N8O5/c1-24(27-17-28(41(42,43)44)19-29(45)18-27)46-37-32-20-35(34(56-4)21-33(32)47-25(2)48-37)57-23-40(12-13-40)22-50(3)38(54)26-9-14-51(15-10-26)30-5-7-31(8-6-30)52-16-11-36(53)49-39(52)55/h5-8,17-21,24,26H,9-16,22-23,45H2,1-4H3,(H,46,47,48)(H,49,53,55)/t24-/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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 788.87 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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]-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 175321508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).