N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide

C24H24F2N6O4 — CID 122477596

About N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide

N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide (PubChem CID 122477596) has the molecular formula C24H24F2N6O4 and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide
• PubChem CID: 122477596
• Molecular Formula: C24H24F2N6O4
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2Cc1cnn(C)c1
• InChI: InChI=1S/C24H24F2N6O4/c1-5-20(33)28-10-16-6-17-15(9-27-16)13-32(24(34)31(17)12-14-8-29-30(2)11-14)23-21(25)18(35-3)7-19(36-4)22(23)26/h5-9,11H,1,10,12-13H2,2-4H3,(H,28,33)
• InChIKey: CHNIXQFJUWPQIE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide (CID 122477596) is N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2Cc1cnn(C)c1.

What is the InChIKey of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The InChIKey is CHNIXQFJUWPQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O4/c1-5-20(33)28-10-16-6-17-15(9-27-16)13-32(24(34)31(17)12-14-8-29-30(2)11-14)23-21(25)18(35-3)7-19(36-4)22(23)26/h5-9,11H,1,10,12-13H2,2-4H3,(H,28,33).

What are the key properties of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide has a molecular weight of 498.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122477596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).