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

C25H27N7O2 — CID 137472010

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methyl-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-methyl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137472010) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methyl-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-methyl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137472010
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methyl-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)C4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C25H27N7O2/c1-5-11-31-23(33)19-13-26-24(27-18-10-9-16-14-30(4)15-17(16)12-18)29-22(19)32(31)21-8-6-7-20(28-21)25(2,3)34/h5-10,12-13,34H,1,11,14-15H2,2-4H3,(H,26,27,29)
• InChIKey: UYCJHWXUAVOACH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	3.08
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-methyl-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-methyl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 137472010) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methyl-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-methyl-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-methyl-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)C4)nc2n1-c1cccc(C(C)(C)O)n1.

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

The InChIKey is UYCJHWXUAVOACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-5-11-31-23(33)19-13-26-24(27-18-10-9-16-14-30(4)15-17(16)12-18)29-22(19)32(31)21-8-6-7-20(28-21)25(2,3)34/h5-10,12-13,34H,1,11,14-15H2,2-4H3,(H,26,27,29).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methyl-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-methyl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 457.54 g/mol, XLogP of 3.08, 6 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-methyl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137472010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).