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

C22H22Cl2N8O4 — CID 90436828

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

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 90436828) has the molecular formula C22H22Cl2N8O4 and a molecular weight of 533.38 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide
• PubChem CID: 90436828
• Molecular Formula: C22H22Cl2N8O4
• Molecular Weight: 533.38 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1nn(C)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C22H22Cl2N8O4/c1-6-15(33)27-19-12(10-30(2)29-19)26-21-25-8-11-9-32(22(34)31(3)20(11)28-21)18-16(23)13(35-4)7-14(36-5)17(18)24/h6-8,10H,1,9H2,2-5H3,(H,25,26,28)(H,27,29,33)
• InChIKey: FFIJDYFBAKJUNV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	3.98
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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide (CID 90436828) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide is C=CC(=O)Nc1nn(C)cc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is FFIJDYFBAKJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N8O4/c1-6-15(33)27-19-12(10-30(2)29-19)26-21-25-8-11-9-32(22(34)31(3)20(11)28-21)18-16(23)13(35-4)7-14(36-5)17(18)24/h6-8,10H,1,9H2,2-5H3,(H,25,26,28)(H,27,29,33).

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

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 533.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 90436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).