1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C29H35N7O — CID 138538089

About 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138538089) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138538089
• Molecular Formula: C29H35N7O
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.29
• IUPAC Name: 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(N(C)C)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H35N7O/c1-7-14-35-27(37)23-18-31-28(32-21-9-8-20-17-30-13-12-19(20)15-21)33-26(23)36(35)22-10-11-25(34(5)6)24(16-22)29(2,3)4/h7-11,15-16,18,30H,1,12-14,17H2,2-6H3,(H,31,32,33)
• InChIKey: ICEGKJJTPNUPGJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 80.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138538089) is 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(N(C)C)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ICEGKJJTPNUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-7-14-35-27(37)23-18-31-28(32-21-9-8-20-17-30-13-12-19(20)15-21)33-26(23)36(35)22-10-11-25(34(5)6)24(16-22)29(2,3)4/h7-11,15-16,18,30H,1,12-14,17H2,2-6H3,(H,31,32,33).

What are the key properties of 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 497.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-4-(dimethylamino)phenyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).