(Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane

C48H73N9O2 — CID 172596250

About (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane

(Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane (PubChem CID 172596250) has the molecular formula C48H73N9O2 and a molecular weight of 808.17 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane
• PubChem CID: 172596250
• Molecular Formula: C48H73N9O2
• Molecular Weight: 808.17 g/mol
• Exact Mass: 807.59
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane
• SMILES: CC.[H]/N=C/c1c(N)cc(C)c(C2CC2)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/C46H67N9O2.C2H6/c1-10-13-15-20-46(7,19-14-11-2)28-57-45-52-38-25-34(40-35(26-47)36(48)23-30(6)39(40)31-17-18-31)42(51-29(4)5)33(12-3)41(38)43(53-45)55-22-16-21-50-32(27-55)24-37(49)44(56)54(8)9;1-2/h12,23-26,29,31,47H,10-11,13-22,27-28,48-49H2,1-9H3;1-2H3/b33-12-,37-24-,47-26+,51-42+
• InChIKey: RBPDIDNVLRGAIG-DJPPYFSJSA-N
• XLogP: 9.81
• TPSA: 159.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.17
LogP ≤ 5	9.81
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-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane (CID 172596250) is (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane is CC.[H]/N=C/c1c(N)cc(C)c(C2CC2)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-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane?

The InChIKey is RBPDIDNVLRGAIG-DJPPYFSJSA-N. The full InChI is InChI=1S/C46H67N9O2.C2H6/c1-10-13-15-20-46(7,19-14-11-2)28-57-45-52-38-25-34(40-35(26-47)36(48)23-30(6)39(40)31-17-18-31)42(51-29(4)5)33(12-3)41(38)43(53-45)55-22-16-21-50-32(27-55)24-37(49)44(56)54(8)9;1-2/h12,23-26,29,31,47H,10-11,13-22,27-28,48-49H2,1-9H3;1-2H3/b33-12-,37-24-,47-26+,51-42+;.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane?

(Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane has a molecular weight of 808.17 g/mol, XLogP of 9.81, 17 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-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane is sourced from PubChem (CID 172596250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).