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

C33H30F2N6O5 — CID 44622372

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

methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate (PubChem CID 44622372) has the molecular formula C33H30F2N6O5 and a molecular weight of 628.64 g/mol. Its IUPAC name is methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-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]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate
• PubChem CID: 44622372
• Molecular Formula: C33H30F2N6O5
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.22
• IUPAC Name: methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate
• SMILES: COC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC
• InChI: InChI=1S/C33H30F2N6O5/c1-19-29(31(43)41(40(19)2)18-21-7-11-25(34)26(35)15-21)30(42)36-13-5-6-20-8-12-27-22(14-20)17-37-33(39-27)38-23-9-10-24(32(44)46-4)28(16-23)45-3/h5-12,14-17H,13,18H2,1-4H3,(H,36,42)(H,37,38,39)/b6-5+
• InChIKey: HZRUFQHYXCDTCZ-AATRIKPKSA-N
• XLogP: 4.75
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	4.75
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]-2,3-dimethyl-5-oxopyrazole-4-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]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate (CID 44622372) is methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-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]-2,3-dimethyl-5-oxopyrazole-4-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]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate is COC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC.

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

The InChIKey is HZRUFQHYXCDTCZ-AATRIKPKSA-N. The full InChI is InChI=1S/C33H30F2N6O5/c1-19-29(31(43)41(40(19)2)18-21-7-11-25(34)26(35)15-21)30(42)36-13-5-6-20-8-12-27-22(14-20)17-37-33(39-27)38-23-9-10-24(32(44)46-4)28(16-23)45-3/h5-12,14-17H,13,18H2,1-4H3,(H,36,42)(H,37,38,39)/b6-5+.

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

methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate has a molecular weight of 628.64 g/mol, XLogP of 4.75, 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]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]-2-methoxybenzoate is sourced from PubChem (CID 44622372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).