1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C36H48N10O2 — CID 169226213

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 169226213) has the molecular formula C36H48N10O2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 169226213
• Molecular Formula: C36H48N10O2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.40
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCNCC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C36H48N10O2/c1-4-18-45-34(47)30-25-38-35(41-33(30)46(45)32-7-5-6-31(40-32)36(2,3)48)39-26-8-10-27(11-9-26)43-21-23-44(24-22-43)29-14-19-42(20-15-29)28-12-16-37-17-13-28/h4-11,25,28-29,37,48H,1,12-24H2,2-3H3,(H,38,39,41)
• InChIKey: TYJCRULXDCRUEL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 119.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 169226213) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCNCC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is TYJCRULXDCRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O2/c1-4-18-45-34(47)30-25-38-35(41-33(30)46(45)32-7-5-6-31(40-32)36(2,3)48)39-26-8-10-27(11-9-26)43-21-23-44(24-22-43)29-14-19-42(20-15-29)28-12-16-37-17-13-28/h4-11,25,28-29,37,48H,1,12-24H2,2-3H3,(H,38,39,41).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 652.85 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 169226213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).