(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile

C21H23BrClN7 — CID 172596233

About (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile

(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile (PubChem CID 172596233) has the molecular formula C21H23BrClN7 and a molecular weight of 488.82 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
• PubChem CID: 172596233
• Molecular Formula: C21H23BrClN7
• Molecular Weight: 488.82 g/mol
• Exact Mass: 487.09
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
• SMILES: C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C#N)C3)c2\1
• InChI: InChI=1S/C21H23BrClN7/c1-4-15-18-17(9-16(22)19(15)27-12(2)3)28-21(23)29-20(18)30-7-5-6-26-14(11-30)8-13(25)10-24/h4,8-9,12H,5-7,11,25H2,1-3H3/b13-8-,15-4-,27-19-
• InChIKey: KEQATDQAURLGGB-DLIBQAGTSA-N
• XLogP: 4.15
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.82
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile (CID 172596233) is (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C#N)C3)c2\1.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The InChIKey is KEQATDQAURLGGB-DLIBQAGTSA-N. The full InChI is InChI=1S/C21H23BrClN7/c1-4-15-18-17(9-16(22)19(15)27-12(2)3)28-21(23)29-20(18)30-7-5-6-26-14(11-30)8-13(25)10-24/h4,8-9,12H,5-7,11,25H2,1-3H3/b13-8-,15-4-,27-19-.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile has a molecular weight of 488.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 172596233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).