methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate

C34H28F2N4O5 — CID 58567577

IUPACmethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC
InChIInChI=1S/C34H28F2N4O5/c1-44-31-15-22(7-10-25(31)34(43)45-2)16-32-38-17-24-13-21(9-12-29(24)39-32)5-3-4-6-30(41)26-18-37-20-40(33(26)42)19-23-8-11-27(35)28(36)14-23/h3,5,7-15,17-18,20H,4,6,16,19H2,1-2H3/b5-3+
InChIKeyMRHZABUUBHTSLB-HWKANZROSA-N
MW610.62 g/mol
LogP5.58
Rot. Bonds11

About methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate

methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate (PubChem CID 58567577) has the molecular formula C34H28F2N4O5 and a molecular weight of 610.62 g/mol. Its IUPAC name is methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate
PubChem CID58567577
Molecular FormulaC34H28F2N4O5
Molecular Weight610.62 g/mol
Exact Mass610.20
IUPAC Namemethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC
InChIInChI=1S/C34H28F2N4O5/c1-44-31-15-22(7-10-25(31)34(43)45-2)16-32-38-17-24-13-21(9-12-29(24)39-32)5-3-4-6-30(41)26-18-37-20-40(33(26)42)19-23-8-11-27(35)28(36)14-23/h3,5,7-15,17-18,20H,4,6,16,19H2,1-2H3/b5-3+
InChIKeyMRHZABUUBHTSLB-HWKANZROSA-N
XLogP5.58
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

US11839613, Example 304
CID 135380957
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
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
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 44622613
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 44622614
6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one
CID 53303730
4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide
CID 58170320
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567457
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567460
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58567547
methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
CID 58567564
Ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate (CID 58567577) is methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate is COC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1OC.
What is the InChIKey of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate?
The InChIKey is MRHZABUUBHTSLB-HWKANZROSA-N. The full InChI is InChI=1S/C34H28F2N4O5/c1-44-31-15-22(7-10-25(31)34(43)45-2)16-32-38-17-24-13-21(9-12-29(24)39-32)5-3-4-6-30(41)26-18-37-20-40(33(26)42)19-23-8-11-27(35)28(36)14-23/h3,5,7-15,17-18,20H,4,6,16,19H2,1-2H3/b5-3+.
What are the key properties of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate?
methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate has a molecular weight of 610.62 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate is sourced from PubChem (CID 58567577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).