1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O2 — CID 137471929

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137471929) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137471929
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C28H33N7O2/c1-7-13-34-25(36)20-15-29-26(30-19-11-12-21-18(14-19)16-33(6)17-27(21,2)3)32-24(20)35(34)23-10-8-9-22(31-23)28(4,5)37/h7-12,14-15,37H,1,13,16-17H2,2-6H3,(H,29,30,32)
• InChIKey: DDEWQOWVNDYQSR-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
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]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 137471929) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DDEWQOWVNDYQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-7-13-34-25(36)20-15-29-26(30-19-11-12-21-18(14-19)16-33(6)17-27(21,2)3)32-24(20)35(34)23-10-8-9-22(31-23)28(4,5)37/h7-12,14-15,37H,1,13,16-17H2,2-6H3,(H,29,30,32).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 499.62 g/mol, XLogP of 3.86, 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]-2-prop-2-enyl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137471929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).