(Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C26H36BrN7OS — CID 172596179

About (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596179) has the molecular formula C26H36BrN7OS and a molecular weight of 574.59 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596179
• Molecular Formula: C26H36BrN7OS
• Molecular Weight: 574.59 g/mol
• Exact Mass: 573.19
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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(Br)=C(C)c2nc(SCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C26H36BrN7OS/c1-8-18-20-22(16(5)21(27)23(18)30-15(3)4)31-26(36-9-2)32-24(20)34-12-10-11-29-17(14-34)13-19(28)25(35)33(6)7/h8,13,15H,9-12,14,28H2,1-7H3/b18-8-,19-13-,30-23-
• InChIKey: KLMMBXASLRWTBY-BMIKCVJCSA-N
• XLogP: 4.56
• TPSA: 100.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596179) is (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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(Br)=C(C)c2nc(SCC)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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is KLMMBXASLRWTBY-BMIKCVJCSA-N. The full InChI is InChI=1S/C26H36BrN7OS/c1-8-18-20-22(16(5)21(27)23(18)30-15(3)4)31-26(36-9-2)32-24(20)34-12-10-11-29-17(14-34)13-19(28)25(35)33(6)7/h8,13,15H,9-12,14,28H2,1-7H3/b18-8-,19-13-,30-23-.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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 574.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-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 172596179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).