ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H38N6O2 — CID 142525284

About ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 142525284) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 142525284
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-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(C)CC4)nc2n1-c1cccc(C(C)(C)CO)c1.CC
• InChI: InChI=1S/C28H32N6O2.C2H6/c1-5-12-33-26(36)24-16-29-27(30-22-10-9-19-11-13-32(4)17-20(19)14-22)31-25(24)34(33)23-8-6-7-21(15-23)28(2,3)18-35;1-2/h5-10,14-16,35H,1,11-13,17-18H2,2-4H3,(H,29,30,31);1-2H3
• InChIKey: ODVQBVJFCVDTCA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 142525284) is ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-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(C)CC4)nc2n1-c1cccc(C(C)(C)CO)c1.CC.

What is the InChIKey of ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ODVQBVJFCVDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.C2H6/c1-5-12-33-26(36)24-16-29-27(30-22-10-9-19-11-13-32(4)17-20(19)14-22)31-25(24)34(33)23-8-6-7-21(15-23)28(2,3)18-35;1-2/h5-10,14-16,35H,1,11-13,17-18H2,2-4H3,(H,29,30,31);1-2H3.

What are the key properties of ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 514.67 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 142525284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).