(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C44H62F3N9O2 — CID 172596596

About (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596596) has the molecular formula C44H62F3N9O2 and a molecular weight of 806.04 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596596
• Molecular Formula: C44H62F3N9O2
• Molecular Weight: 806.04 g/mol
• Exact Mass: 805.50
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: [H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1C1=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2C(=C/C)/C1=N\C(C)C
• InChI: InChI=1S/C44H62F3N9O2/c1-10-13-15-18-43(7,17-14-11-2)26-58-42-53-35-23-31(36-32(24-48)33(49)21-28(6)38(36)44(45,46)47)39(52-27(4)5)30(12-3)37(35)40(54-42)56-20-16-19-51-29(25-56)22-34(50)41(57)55(8)9/h12,21-24,27,48H,10-11,13-20,25-26,49-50H2,1-9H3/b30-12-,34-22-,48-24+,52-39+
• InChIKey: DGABYTQAPZGYTO-VSXKIWJRSA-N
• XLogP: 8.93
• TPSA: 159.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.04
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596596) is (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is [H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1C1=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2C(=C/C)/C1=N\C(C)C.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is DGABYTQAPZGYTO-VSXKIWJRSA-N. The full InChI is InChI=1S/C44H62F3N9O2/c1-10-13-15-18-43(7,17-14-11-2)26-58-42-53-35-23-31(36-32(24-48)33(49)21-28(6)38(36)44(45,46)47)39(52-27(4)5)30(12-3)37(35)40(54-42)56-20-16-19-51-29(25-56)22-34(50)41(57)55(8)9/h12,21-24,27,48H,10-11,13-20,25-26,49-50H2,1-9H3/b30-12-,34-22-,48-24+,52-39+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 806.04 g/mol, XLogP of 8.93, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).