1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C32H39N7O2 — CID 155451850

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155451850) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155451850
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N5CCCC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C32H39N7O2/c1-4-18-38-30(40)26-21-33-31(36-29(26)39(38)28-9-7-8-27(35-28)32(2,3)41)34-24-14-10-22(11-15-24)23-12-16-25(17-13-23)37-19-5-6-20-37/h4,7-11,14-15,21,23,25,41H,1,5-6,12-13,16-20H2,2-3H3,(H,33,34,36)
• InChIKey: ZOLITXWKMSWAMF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 155451850) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N5CCCC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ZOLITXWKMSWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-4-18-38-30(40)26-21-33-31(36-29(26)39(38)28-9-7-8-27(35-28)32(2,3)41)34-24-14-10-22(11-15-24)23-12-16-25(17-13-23)37-19-5-6-20-37/h4,7-11,14-15,21,23,25,41H,1,5-6,12-13,16-20H2,2-3H3,(H,33,34,36).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 553.71 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).