2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one

C28H23ClFN7O2 — CID 144656295

About 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one (PubChem CID 144656295) has the molecular formula C28H23ClFN7O2 and a molecular weight of 543.99 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one
• PubChem CID: 144656295
• Molecular Formula: C28H23ClFN7O2
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one
• SMILES: C=C/C(=C\C=C/C)n1c(C(CO)Nc2ncnc(N)c2C#Cc2ccc(F)cn2)nc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C28H23ClFN7O2/c1-3-5-7-19(4-2)37-27(36-22-9-6-8-21(29)24(22)28(37)39)23(15-38)35-26-20(25(31)33-16-34-26)13-12-18-11-10-17(30)14-32-18/h3-11,14,16,23,38H,2,15H2,1H3,(H3,31,33,34,35)/b5-3-,19-7+
• InChIKey: WNBHMGHJLJRCKQ-HIGKUZOXSA-N
• XLogP: 4.10
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one (CID 144656295) is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one is C=C/C(=C\C=C/C)n1c(C(CO)Nc2ncnc(N)c2C#Cc2ccc(F)cn2)nc2cccc(Cl)c2c1=O.

What is the InChIKey of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one?

The InChIKey is WNBHMGHJLJRCKQ-HIGKUZOXSA-N. The full InChI is InChI=1S/C28H23ClFN7O2/c1-3-5-7-19(4-2)37-27(36-22-9-6-8-21(29)24(22)28(37)39)23(15-38)35-26-20(25(31)33-16-34-26)13-12-18-11-10-17(30)14-32-18/h3-11,14,16,23,38H,2,15H2,1H3,(H3,31,33,34,35)/b5-3-,19-7+.

What are the key properties of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one?

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one has a molecular weight of 543.99 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-one is sourced from PubChem (CID 144656295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).