6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H30N10O — CID 170282582

About 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282582) has the molecular formula C29H30N10O and a molecular weight of 534.63 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282582
• Molecular Formula: C29H30N10O
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C)cn2)n1
• InChI: InChI=1S/C29H30N10O/c1-4-12-38-28(40)23-19-32-29(33-21-8-10-22(11-9-21)37-15-13-36(3)14-16-37)35-27(23)39(38)25-7-5-6-24(34-25)26-30-17-20(2)18-31-26/h4-11,17-19H,1,12-16H2,2-3H3,(H,32,33,35)
• InChIKey: JKBPTDBRXFBHFN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170282582) is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C)cn2)n1.

What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JKBPTDBRXFBHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10O/c1-4-12-38-28(40)23-19-32-29(33-21-8-10-22(11-9-21)37-15-13-36(3)14-16-37)35-27(23)39(38)25-7-5-6-24(34-25)26-30-17-20(2)18-31-26/h4-11,17-19H,1,12-16H2,2-3H3,(H,32,33,35).

What are the key properties of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 534.63 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).