1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C32H26F2N6O3 — CID 67476307

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476307) has the molecular formula C32H26F2N6O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476307
• Molecular Formula: C32H26F2N6O3
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1
• InChI: InChI=1S/C32H26F2N6O3/c1-43-24-8-4-21(5-9-24)12-14-36-30-25-15-22(7-11-29(25)38-19-39-30)3-2-13-37-31(41)26-17-35-20-40(32(26)42)18-23-6-10-27(33)28(34)16-23/h4-11,15-17,19-20H,12-14,18H2,1H3,(H,37,41)(H,36,38,39)
• InChIKey: RNNNSRXPNGRIPJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476307) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is RNNNSRXPNGRIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3/c1-43-24-8-4-21(5-9-24)12-14-36-30-25-15-22(7-11-29(25)38-19-39-30)3-2-13-37-31(41)26-17-35-20-40(32(26)42)18-23-6-10-27(33)28(34)16-23/h4-11,15-17,19-20H,12-14,18H2,1H3,(H,37,41)(H,36,38,39).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 580.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).