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

C29H35N7O2 — CID 139482658

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

1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482658) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139482658
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C1C=C2C(=CC1)CCC2(C)O
• InChI: InChI=1S/C29H35N7O2/c1-4-13-35-27(37)24-19-30-28(31-21-6-9-22(10-7-21)34-16-14-33(3)15-17-34)32-26(24)36(35)23-8-5-20-11-12-29(2,38)25(20)18-23/h4-7,9-10,18-19,23,38H,1,8,11-17H2,2-3H3,(H,30,31,32)
• InChIKey: UOFMWHLALCQGSY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482658) is 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C1C=C2C(=CC1)CCC2(C)O.

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

The InChIKey is UOFMWHLALCQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-4-13-35-27(37)24-19-30-28(31-21-6-9-22(10-7-21)34-16-14-33(3)15-17-34)32-26(24)36(35)23-8-5-20-11-12-29(2,38)25(20)18-23/h4-7,9-10,18-19,23,38H,1,8,11-17H2,2-3H3,(H,30,31,32).

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

1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 513.65 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-3-methyl-1,2,5,6-tetrahydroinden-5-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).