N-[2-[[3-(2,6-dichloro-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

C28H26Cl2N8O4 — CID 86270358

About N-[2-[[3-(2,6-dichloro-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-(2,6-dichloro-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 86270358) has the molecular formula C28H26Cl2N8O4 and a molecular weight of 609.47 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-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-(2,6-dichloro-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: 86270358
• Molecular Formula: C28H26Cl2N8O4
• Molecular Weight: 609.47 g/mol
• Exact Mass: 608.15
• IUPAC Name: N-[2-[[3-(2,6-dichloro-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(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C28H26Cl2N8O4/c1-6-22(39)33-18-8-7-15(16-12-32-36(2)13-16)9-19(18)34-27-31-11-17-14-38(28(40)37(3)26(17)35-27)25-23(29)20(41-4)10-21(42-5)24(25)30/h6-13H,1,14H2,2-5H3,(H,33,39)(H,31,34,35)
• InChIKey: MNQJUZWBUPMXHV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	5.65
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-(2,6-dichloro-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-(2,6-dichloro-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 86270358) is N-[2-[[3-(2,6-dichloro-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-(2,6-dichloro-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-(2,6-dichloro-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(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[3-(2,6-dichloro-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 MNQJUZWBUPMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O4/c1-6-22(39)33-18-8-7-15(16-12-32-36(2)13-16)9-19(18)34-27-31-11-17-14-38(28(40)37(3)26(17)35-27)25-23(29)20(41-4)10-21(42-5)24(25)30/h6-13H,1,14H2,2-5H3,(H,33,39)(H,31,34,35).

What are the key properties of N-[2-[[3-(2,6-dichloro-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-(2,6-dichloro-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 609.47 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-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 86270358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).