N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

C28H28N8O4 — CID 86267323

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

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (PubChem CID 86267323) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• PubChem CID: 86267323
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C28H28N8O4/c1-6-25(37)31-23-8-7-17(18-14-30-34(2)15-18)9-24(23)32-27-29-13-19-16-36(28(38)35(3)26(19)33-27)20-10-21(39-4)12-22(11-20)40-5/h6-15H,1,16H2,2-5H3,(H,31,37)(H,29,32,33)
• InChIKey: AJASVIXFAYLXIB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (CID 86267323) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.

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

The InChIKey is AJASVIXFAYLXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-6-25(37)31-23-8-7-17(18-14-30-34(2)15-18)9-24(23)32-27-29-13-19-16-36(28(38)35(3)26(19)33-27)20-10-21(39-4)12-22(11-20)40-5/h6-15H,1,16H2,2-5H3,(H,31,37)(H,29,32,33).

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

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 540.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86267323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).