1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H31N7O — CID 138537538

About 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537538) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537538
• Molecular Formula: C27H31N7O
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.26
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNC(C)C4)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C27H31N7O/c1-6-11-33-25(35)22-16-30-26(31-20-8-7-18-12-17(2)29-15-19(18)13-20)32-24(22)34(33)21-9-10-28-23(14-21)27(3,4)5/h6-10,13-14,16-17,29H,1,11-12,15H2,2-5H3,(H,30,31,32)
• InChIKey: QPQCQSGYDPODAS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.24
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 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537538) is 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNC(C)C4)nc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is QPQCQSGYDPODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-6-11-33-25(35)22-16-30-26(31-20-8-7-18-12-17(2)29-15-19(18)13-20)32-24(22)34(33)21-9-10-28-23(14-21)27(3,4)5/h6-10,13-14,16-17,29H,1,11-12,15H2,2-5H3,(H,30,31,32).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 469.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-6-[(3-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).