1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C25H27F2N3O4 — CID 148591422

IUPAC1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2C1CCCC1
InChIInChI=1S/C25H27F2N3O4/c1-4-18(31)10-9-16-11-19-15(13-28-16)14-29(25(32)30(19)17-7-5-6-8-17)24-22(26)20(33-2)12-21(34-3)23(24)27/h4,11-13,17H,1,5-10,14H2,2-3H3
InChIKeyNASFDRSJDQKTDE-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.95
Rot. Bonds8

About 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one

1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 148591422) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID148591422
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2C1CCCC1
InChIInChI=1S/C25H27F2N3O4/c1-4-18(31)10-9-16-11-19-15(13-28-16)14-29(25(32)30(19)17-7-5-6-8-17)24-22(26)20(33-2)12-21(34-3)23(24)27/h4,11-13,17H,1,5-10,14H2,2-3H3
InChIKeyNASFDRSJDQKTDE-UHFFFAOYSA-N
XLogP4.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 157073343
13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 129193168
1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 122474092
N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide
CID 122477588
13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 148894098
4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 18445160
11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 129267269
N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
CID 122477605
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444934
1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445023
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444942

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 148591422) is 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is NASFDRSJDQKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-4-18(31)10-9-16-11-19-15(13-28-16)14-29(25(32)30(19)17-7-5-6-8-17)24-22(26)20(33-2)12-21(34-3)23(24)27/h4,11-13,17H,1,5-10,14H2,2-3H3.
What are the key properties of 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 471.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 148591422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).