1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H29N7O2 — CID 138537232

About 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537232) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537232
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc2n1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C27H29N7O2/c1-7-13-33-23(35)17-15-28-25(29-16-11-12-18-19(14-16)30-24(36)27(18,5)6)32-22(17)34(33)21-10-8-9-20(31-21)26(2,3)4/h7-12,14-15H,1,13H2,2-6H3,(H,30,36)(H,28,29,32)
• InChIKey: QYKUFZCAKWDGAL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.43
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-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537232) is 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc2n1-c1cccc(C(C)(C)C)n1.

What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is QYKUFZCAKWDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-7-13-33-23(35)17-15-28-25(29-16-11-12-18-19(14-16)30-24(36)27(18,5)6)32-22(17)34(33)21-10-8-9-20(31-21)26(2,3)4/h7-12,14-15H,1,13H2,2-6H3,(H,30,36)(H,28,29,32).

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

1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 483.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).