methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate

C32H26F2N6O5 — CID 44622373

About methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate

methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate (PubChem CID 44622373) has the molecular formula C32H26F2N6O5 and a molecular weight of 612.59 g/mol. Its IUPAC name is methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate
• PubChem CID: 44622373
• Molecular Formula: C32H26F2N6O5
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.19
• IUPAC Name: methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate
• SMILES: COC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC
• InChI: InChI=1S/C32H26F2N6O5/c1-44-28-14-22(7-8-23(28)31(43)45-2)38-32-37-15-21-12-19(6-10-27(21)39-32)4-3-11-36-29(41)24-16-35-18-40(30(24)42)17-20-5-9-25(33)26(34)13-20/h3-10,12-16,18H,11,17H2,1-2H3,(H,36,41)(H,37,38,39)/b4-3+
• InChIKey: GOKJCJVANUJIFO-ONEGZZNKSA-N
• XLogP: 4.49
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate (CID 44622373) is methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate.

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

The canonical SMILES for methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate is COC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC.

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

The InChIKey is GOKJCJVANUJIFO-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H26F2N6O5/c1-44-28-14-22(7-8-23(28)31(43)45-2)38-32-37-15-21-12-19(6-10-27(21)39-32)4-3-11-36-29(41)24-16-35-18-40(30(24)42)17-20-5-9-25(33)26(34)13-20/h3-10,12-16,18H,11,17H2,1-2H3,(H,36,41)(H,37,38,39)/b4-3+.

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

methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate has a molecular weight of 612.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate is sourced from PubChem (CID 44622373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).