1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H34N8O2 — CID 170043494

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170043494) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170043494
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(C)c3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H34N8O2/c1-6-12-36-27(38)22-15-30-28(33-26(22)37(36)25-9-7-8-24(32-25)29(3,4)39)31-19-10-11-23(18(2)13-19)35-17-20-14-21(35)16-34(20)5/h6-11,13,15,20-21,39H,1,12,14,16-17H2,2-5H3,(H,30,31,33)/t20-,21-/m0/s1
• InChIKey: DVINSSBNKLKWIA-SFTDATJTSA-N
• XLogP: 3.34
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	3.34
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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170043494) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(C)c3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DVINSSBNKLKWIA-SFTDATJTSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-6-12-36-27(38)22-15-30-28(33-26(22)37(36)25-9-7-8-24(32-25)29(3,4)39)31-19-10-11-23(18(2)13-19)35-17-20-14-21(35)16-34(20)5/h6-11,13,15,20-21,39H,1,12,14,16-17H2,2-5H3,(H,30,31,33)/t20-,21-/m0/s1.

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 526.65 g/mol, XLogP of 3.34, 7 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-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170043494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).