8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C25H22N6O3 — CID 18375244

IUPAC8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(Cn2c(=O)ccc3cnc(Nc4ccc(-n5cccn5)cc4)nc32)cc(OC)c1
InChIInChI=1S/C25H22N6O3/c1-33-21-12-17(13-22(14-21)34-2)16-30-23(32)9-4-18-15-26-25(29-24(18)30)28-19-5-7-20(8-6-19)31-11-3-10-27-31/h3-15H,16H2,1-2H3,(H,26,28,29)
InChIKeyJWLZSCCACRRWBM-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.79
Rot. Bonds7

About 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375244) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375244
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(Cn2c(=O)ccc3cnc(Nc4ccc(-n5cccn5)cc4)nc32)cc(OC)c1
InChIInChI=1S/C25H22N6O3/c1-33-21-12-17(13-22(14-21)34-2)16-30-23(32)9-4-18-15-26-25(29-24(18)30)28-19-5-7-20(8-6-19)31-11-3-10-27-31/h3-15H,16H2,1-2H3,(H,26,28,29)
InChIKeyJWLZSCCACRRWBM-UHFFFAOYSA-N
XLogP3.79
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18375244) is 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(Cn2c(=O)ccc3cnc(Nc4ccc(-n5cccn5)cc4)nc32)cc(OC)c1.
What is the InChIKey of 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JWLZSCCACRRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-33-21-12-17(13-22(14-21)34-2)16-30-23(32)9-4-18-15-26-25(29-24(18)30)28-19-5-7-20(8-6-19)31-11-3-10-27-31/h3-15H,16H2,1-2H3,(H,26,28,29).
What are the key properties of 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 454.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).