3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one

C34H30F3N5O2 — CID 58567473

IUPAC3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H30F3N5O2/c1-41(2)19-23-5-3-22(4-6-23)16-33-39-17-26-13-24(8-11-31(26)40-33)14-27(35)9-12-32(43)28-18-38-21-42(34(28)44)20-25-7-10-29(36)30(37)15-25/h3-8,10-11,13-15,17-18,21H,9,12,16,19-20H2,1-2H3/b27-14-
InChIKeyFQGKWHPHOQXZPV-VYYCAZPPSA-N
MW597.64 g/mol
LogP6.14
Rot. Bonds11

About 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one

3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one (PubChem CID 58567473) has the molecular formula C34H30F3N5O2 and a molecular weight of 597.64 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one
PubChem CID58567473
Molecular FormulaC34H30F3N5O2
Molecular Weight597.64 g/mol
Exact Mass597.24
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one
SMILESCN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H30F3N5O2/c1-41(2)19-23-5-3-22(4-6-23)16-33-39-17-26-13-24(8-11-31(26)40-33)14-27(35)9-12-32(43)28-18-38-21-42(34(28)44)20-25-7-10-29(36)30(37)15-25/h3-8,10-11,13-15,17-18,21H,9,12,16,19-20H2,1-2H3/b27-14-
InChIKeyFQGKWHPHOQXZPV-VYYCAZPPSA-N
XLogP6.14
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one with MolForge

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
3-(2-anilinoquinazolin-6-yl)-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086142
3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11711497
3-(2-aminoquinazolin-6-yl)-2-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086112

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one (CID 58567473) is 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one is CN(C)Cc1ccc(Cc2ncc3cc(/C=C(\F)CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one?
The InChIKey is FQGKWHPHOQXZPV-VYYCAZPPSA-N. The full InChI is InChI=1S/C34H30F3N5O2/c1-41(2)19-23-5-3-22(4-6-23)16-33-39-17-26-13-24(8-11-31(26)40-33)14-27(35)9-12-32(43)28-18-38-21-42(34(28)44)20-25-7-10-29(36)30(37)15-25/h3-8,10-11,13-15,17-18,21H,9,12,16,19-20H2,1-2H3/b27-14-.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one?
3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one has a molecular weight of 597.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one is sourced from PubChem (CID 58567473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).