2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C33H32N10O2 — CID 170282900

About 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282900) has the molecular formula C33H32N10O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282900
• Molecular Formula: C33H32N10O2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: COc1ccc(Cn2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2-c2cccc(-c3cnccn3)n2)cc1
• InChI: InChI=1S/C33H32N10O2/c1-40-16-18-41(19-17-40)25-10-8-24(9-11-25)37-33-36-20-27-31(39-33)43(30-5-3-4-28(38-30)29-21-34-14-15-35-29)42(32(27)44)22-23-6-12-26(45-2)13-7-23/h3-15,20-21H,16-19,22H2,1-2H3,(H,36,37,39)
• InChIKey: WWQMPUVFZIVKGW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170282900) is 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is COc1ccc(Cn2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2-c2cccc(-c3cnccn3)n2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WWQMPUVFZIVKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N10O2/c1-40-16-18-41(19-17-40)25-10-8-24(9-11-25)37-33-36-20-27-31(39-33)43(30-5-3-4-28(38-30)29-21-34-14-15-35-29)42(32(27)44)22-23-6-12-26(45-2)13-7-23/h3-15,20-21H,16-19,22H2,1-2H3,(H,36,37,39).

What are the key properties of 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 600.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).