(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C26H27N5O4 — CID 42392007

About (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 42392007) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• PubChem CID: 42392007
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• SMILES: COc1ccc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1OC
• InChI: InChI=1S/C26H27N5O4/c1-18-5-4-6-20(13-18)16-30-17-28-25-21(26(30)33)15-29-31(25)12-11-27-24(32)10-8-19-7-9-22(34-2)23(14-19)35-3/h4-10,13-15,17H,11-12,16H2,1-3H3,(H,27,32)/b10-8-
• InChIKey: KFHFXCURXICLRG-NTMALXAHSA-N
• XLogP: 2.80
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 42392007) is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is COc1ccc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1OC.

What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The InChIKey is KFHFXCURXICLRG-NTMALXAHSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18-5-4-6-20(13-18)16-30-17-28-25-21(26(30)33)15-29-31(25)12-11-27-24(32)10-8-19-7-9-22(34-2)23(14-19)35-3/h4-10,13-15,17H,11-12,16H2,1-3H3,(H,27,32)/b10-8-.

What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 473.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 42392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).