(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide

C28H27N7O4 — CID 136604489

About (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 136604489) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
• PubChem CID: 136604489
• Molecular Formula: C28H27N7O4
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.21
• IUPAC Name: (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C\C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C28H27N7O4/c1-16-6-9-20(12-17(16)2)34-26-21(15-29-34)27(37)32-28(31-26)35-24(13-18(3)33-35)30-25(36)11-8-19-7-10-22(38-4)23(14-19)39-5/h6-15H,1-5H3,(H,30,36)(H,31,32,37)/b11-8-
• InChIKey: IQQSDBZJKLSCGO-FLIBITNWSA-N
• XLogP: 3.89
• TPSA: 128.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	3.89
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 (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide (CID 136604489) is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)cc1OC.

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

The InChIKey is IQQSDBZJKLSCGO-FLIBITNWSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-16-6-9-20(12-17(16)2)34-26-21(15-29-34)27(37)32-28(31-26)35-24(13-18(3)33-35)30-25(36)11-8-19-7-10-22(38-4)23(14-19)39-5/h6-15H,1-5H3,(H,30,36)(H,31,32,37)/b11-8-.

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

(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 525.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 136604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).