2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one

C29H31ClN6O — CID 144656239

About 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one

2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one (PubChem CID 144656239) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
• PubChem CID: 144656239
• Molecular Formula: C29H31ClN6O
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
• SMILES: C=C(C)/C=C(\C)C#Cc1c(N)ncnc1NC(C)c1nc2cccc(Cl)c2c(=O)n1/C(=C/C=C\C)CC
• InChI: InChI=1S/C29H31ClN6O/c1-7-9-11-21(8-2)36-28(35-24-13-10-12-23(30)25(24)29(36)37)20(6)34-27-22(26(31)32-17-33-27)15-14-19(5)16-18(3)4/h7,9-13,16-17,20H,3,8H2,1-2,4-6H3,(H3,31,32,33,34)/b9-7-,19-16+,21-11+
• InChIKey: HRAQHXFXQRNBRY-LIPQKYGHSA-N
• XLogP: 6.30
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one (CID 144656239) is 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one is C=C(C)/C=C(\C)C#Cc1c(N)ncnc1NC(C)c1nc2cccc(Cl)c2c(=O)n1/C(=C/C=C\C)CC.

What is the InChIKey of 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?

The InChIKey is HRAQHXFXQRNBRY-LIPQKYGHSA-N. The full InChI is InChI=1S/C29H31ClN6O/c1-7-9-11-21(8-2)36-28(35-24-13-10-12-23(30)25(24)29(36)37)20(6)34-27-22(26(31)32-17-33-27)15-14-19(5)16-18(3)4/h7,9-13,16-17,20H,3,8H2,1-2,4-6H3,(H3,31,32,33,34)/b9-7-,19-16+,21-11+.

What are the key properties of 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?

2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one has a molecular weight of 515.06 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[(3E)-3,5-dimethylhexa-3,5-dien-1-ynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one is sourced from PubChem (CID 144656239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).