6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide

C28H31FN8O — CID 145023354

About 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide

6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 145023354) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide
• PubChem CID: 145023354
• Molecular Formula: C28H31FN8O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide
• SMILES: CC(C)(C)CCNC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(N)=N2
• InChI: InChI=1S/C28H31FN8O/c1-27(2,3)12-14-32-25(38)21-19-22(35-26(30)28(19,4)5)34-23(33-21)20-17-10-8-13-31-24(17)37(36-20)15-16-9-6-7-11-18(16)29/h6-11,13H,12,14-15H2,1-5H3,(H,32,38)(H2,30,33,34,35)
• InChIKey: LZKTZBZHAHAZQH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 123.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 145023354) is 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide is CC(C)(C)CCNC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(N)=N2.

What is the InChIKey of 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

The InChIKey is LZKTZBZHAHAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-27(2,3)12-14-32-25(38)21-19-22(35-26(30)28(19,4)5)34-23(33-21)20-17-10-8-13-31-24(17)37(36-20)15-16-9-6-7-11-18(16)29/h6-11,13H,12,14-15H2,1-5H3,(H,32,38)(H2,30,33,34,35).

What are the key properties of 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide?

6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 514.61 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 6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 145023354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).