1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H29N7O4S — CID 137464184

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137464184) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137464184
• Molecular Formula: C26H29N7O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(S(C)(=O)=O)CC4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C26H29N7O4S/c1-5-12-32-24(34)20-15-27-25(30-23(20)33(32)22-8-6-7-21(29-22)26(2,3)35)28-19-10-9-17-11-13-31(38(4,36)37)16-18(17)14-19/h5-10,14-15,35H,1,11-13,16H2,2-4H3,(H,27,28,30)
• InChIKey: NKDRPRFTRSEAFS-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.45
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-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 137464184) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(S(C)(=O)=O)CC4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NKDRPRFTRSEAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-5-12-32-24(34)20-15-27-25(30-23(20)33(32)22-8-6-7-21(29-22)26(2,3)35)28-19-10-9-17-11-13-31(38(4,36)37)16-18(17)14-19/h5-10,14-15,35H,1,11-13,16H2,2-4H3,(H,27,28,30).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 535.63 g/mol, XLogP of 2.45, 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-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137464184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).