1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C29H34N8O — CID 138538069

About 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138538069) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138538069
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c5c([nH]c4c3)CCN(C)C5)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C29H34N8O/c1-17(2)36-27(38)21-15-31-28(34-26(21)37(36)19-9-11-30-25(14-19)29(3,4)5)32-18-7-8-20-22-16-35(6)12-10-23(22)33-24(20)13-18/h7-9,11,13-15,17,33H,10,12,16H2,1-6H3,(H,31,32,34)
• InChIKey: IBQWHMYYYPLHPX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 96.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138538069) is 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c5c([nH]c4c3)CCN(C)C5)nc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IBQWHMYYYPLHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-17(2)36-27(38)21-15-31-28(34-26(21)37(36)19-9-11-30-25(14-19)29(3,4)5)32-18-7-8-20-22-16-35(6)12-10-23(22)33-24(20)13-18/h7-9,11,13-15,17,33H,10,12,16H2,1-6H3,(H,31,32,34).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-(2-tert-butyl-4-pyridinyl)-6-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 510.65 g/mol, XLogP of 5.07, 4 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-[(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138538069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).