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

C30H37N7O2S — CID 176966702

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 176966702) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-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-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 176966702
• Molecular Formula: C30H37N7O2S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(CCSC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C30H37N7O2S/c1-5-15-36-28(38)24-20-31-29(34-27(24)37(36)26-8-6-7-25(33-26)30(2,3)39)32-23-11-9-21(10-12-23)22-13-16-35(17-14-22)18-19-40-4/h5-12,20,22,39H,1,13-19H2,2-4H3,(H,31,32,34)
• InChIKey: TVWZVIVKWSNUGW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-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-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 176966702) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-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-[1-(2-methylsulfanylethyl)piperidin-4-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-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(CCSC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

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

The InChIKey is TVWZVIVKWSNUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-5-15-36-28(38)24-20-31-29(34-27(24)37(36)26-8-6-7-25(33-26)30(2,3)39)32-23-11-9-21(10-12-23)22-13-16-35(17-14-22)18-19-40-4/h5-12,20,22,39H,1,13-19H2,2-4H3,(H,31,32,34).

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 559.74 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 176966702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).