(Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C46H64FN9O2 — CID 172596057

About (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596057) has the molecular formula C46H64FN9O2 and a molecular weight of 794.08 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596057
• Molecular Formula: C46H64FN9O2
• Molecular Weight: 794.08 g/mol
• Exact Mass: 793.52
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cccc(NC)c2/C(C#N)=C\C)=Cc2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C46H64FN9O2/c1-11-15-16-21-46(7,26-32(47)13-3)29-58-45-53-39-25-36(35-19-17-20-38(50-8)40(35)31(12-2)27-48)42(52-30(5)6)34(14-4)41(39)43(54-45)56-23-18-22-51-33(28-56)24-37(49)44(57)55(9)10/h12,14,17,19-20,24-25,30,32,50H,11,13,15-16,18,21-23,26,28-29,49H2,1-10H3/b31-12-,34-14-,37-24-,52-42+
• InChIKey: QEKKMJCPRLTDRS-JQOHDNGXSA-N
• XLogP: 8.94
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.08
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596057) is (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)C)\C(c2cccc(NC)c2/C(C#N)=C\C)=Cc2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is QEKKMJCPRLTDRS-JQOHDNGXSA-N. The full InChI is InChI=1S/C46H64FN9O2/c1-11-15-16-21-46(7,26-32(47)13-3)29-58-45-53-39-25-36(35-19-17-20-38(50-8)40(35)31(12-2)27-48)42(52-30(5)6)34(14-4)41(39)43(54-45)56-23-18-22-51-33(28-56)24-37(49)44(57)55(9)10/h12,14,17,19-20,24-25,30,32,50H,11,13,15-16,18,21-23,26,28-29,49H2,1-10H3/b31-12-,34-14-,37-24-,52-42+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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 794.08 g/mol, XLogP of 8.94, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-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 172596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).