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

C28H31N7O5 — CID 90436906

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

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 90436906) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 90436906
• Molecular Formula: C28H31N7O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C28H31N7O5/c1-5-25(36)30-24-14-19(34-8-10-40-11-9-34)6-7-23(24)31-27-29-16-18-17-35(28(37)33(2)26(18)32-27)20-12-21(38-3)15-22(13-20)39-4/h5-7,12-16H,1,8-11,17H2,2-4H3,(H,30,36)(H,29,31,32)
• InChIKey: BDECGYGGIBHRTL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 121.39 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	545.60
LogP ≤ 5	3.77
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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 90436906) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2c(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]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is BDECGYGGIBHRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-5-25(36)30-24-14-19(34-8-10-40-11-9-34)6-7-23(24)31-27-29-16-18-17-35(28(37)33(2)26(18)32-27)20-12-21(38-3)15-22(13-20)39-4/h5-7,12-16H,1,8-11,17H2,2-4H3,(H,30,36)(H,29,31,32).

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]-5-morpholin-4-ylphenyl]prop-2-enamide?

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 545.60 g/mol, XLogP of 3.77, 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]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 90436906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).