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

C29H35N7O — CID 138536478

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

1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536478) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536478
• Molecular Formula: C29H35N7O
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.29
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C)C4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C29H35N7O/c1-8-14-35-26(37)22-18-31-27(32-20-9-10-23-19(16-20)12-15-34(7)29(23,5)6)33-25(22)36(35)21-11-13-30-24(17-21)28(2,3)4/h8-11,13,16-18H,1,12,14-15H2,2-7H3,(H,31,32,33)
• InChIKey: KFUVOPKCZOWFLO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
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 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138536478) is 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C)C4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1.

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

The InChIKey is KFUVOPKCZOWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-8-14-35-26(37)22-18-31-27(32-20-9-10-23-19(16-20)12-15-34(7)29(23,5)6)33-25(22)36(35)21-11-13-30-24(17-21)28(2,3)4/h8-11,13,16-18H,1,12,14-15H2,2-7H3,(H,31,32,33).

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

1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 497.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).