ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate

C32H24F2N6O4 — CID 70928910

About ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate

ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate (PubChem CID 70928910) has the molecular formula C32H24F2N6O4 and a molecular weight of 594.58 g/mol. Its IUPAC name is ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate
• PubChem CID: 70928910
• Molecular Formula: C32H24F2N6O4
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.18
• IUPAC Name: ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Nc2ncc3cc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
• InChI: InChI=1S/C32H24F2N6O4/c1-2-44-31(43)22-7-9-24(10-8-22)38-32-37-16-23-14-20(6-12-28(23)39-32)4-3-13-36-29(41)25-17-35-19-40(30(25)42)18-21-5-11-26(33)27(34)15-21/h5-12,14-17,19H,2,13,18H2,1H3,(H,36,41)(H,37,38,39)
• InChIKey: KXWXPMFRPWETSP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate?

The IUPAC name of ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate (CID 70928910) is ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate?

The canonical SMILES for ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc3cc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.

What is the InChIKey of ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate?

The InChIKey is KXWXPMFRPWETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N6O4/c1-2-44-31(43)22-7-9-24(10-8-22)38-32-37-16-23-14-20(6-12-28(23)39-32)4-3-13-36-29(41)25-17-35-19-40(30(25)42)18-21-5-11-26(33)27(34)15-21/h5-12,14-17,19H,2,13,18H2,1H3,(H,36,41)(H,37,38,39).

What are the key properties of ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate?

ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate has a molecular weight of 594.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]quinazolin-2-yl]amino]benzoate is sourced from PubChem (CID 70928910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).