1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H31N7O2 — CID 175029269

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 175029269) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 175029269
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(C)C)C4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C27H31N7O2/c1-6-12-33-25(35)21-14-28-26(29-20-11-10-18-15-32(17(2)3)16-19(18)13-20)31-24(21)34(33)23-9-7-8-22(30-23)27(4,5)36/h6-11,13-14,17,36H,1,12,15-16H2,2-5H3,(H,28,29,31)
• InChIKey: WRLHGQOSFCPDDD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.86
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]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 175029269) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-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-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(C)C)C4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WRLHGQOSFCPDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-12-33-25(35)21-14-28-26(29-20-11-10-18-15-32(17(2)3)16-19(18)13-20)31-24(21)34(33)23-9-7-8-22(30-23)27(4,5)36/h6-11,13-14,17,36H,1,12,15-16H2,2-5H3,(H,28,29,31).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 485.59 g/mol, XLogP of 3.86, 7 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]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 175029269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).