6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H33N9O — CID 170282667

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

6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282667) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282667
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2cnn(C(C)C)c2c1
• InChI: InChI=1S/C29H33N9O/c1-5-12-36-28(39)25-19-30-29(32-22-7-10-23(11-8-22)35-15-13-34(4)14-16-35)33-27(25)38(36)24-9-6-21-18-31-37(20(2)3)26(21)17-24/h5-11,17-20H,1,12-16H2,2-4H3,(H,30,32,33)
• InChIKey: FWANVBKKFZMEFM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170282667) is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2cnn(C(C)C)c2c1.

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

The InChIKey is FWANVBKKFZMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-5-12-36-28(39)25-19-30-29(32-22-7-10-23(11-8-22)35-15-13-34(4)14-16-35)33-27(25)38(36)24-9-6-21-18-31-37(20(2)3)26(21)17-24/h5-11,17-20H,1,12-16H2,2-4H3,(H,30,32,33).

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

6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 523.65 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).