3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C28H27N9O — CID 137087857

About 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137087857) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137087857
• Molecular Formula: C28H27N9O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1cn(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)cn1
• InChI: InChI=1S/C28H27N9O/c1-16-14-37(15-32-16)24-13-30-12-23-20(24)7-22(34-23)26-21-6-18(10-31-27(21)36-35-26)17-5-19(11-29-9-17)33-25(38)8-28(2,3)4/h5-7,9-15,34H,8H2,1-4H3,(H,33,38)(H,31,35,36)
• InChIKey: UIKDQJRJVYIONI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137087857) is 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1cn(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)cn1.

What is the InChIKey of 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is UIKDQJRJVYIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O/c1-16-14-37(15-32-16)24-13-30-12-23-20(24)7-22(34-23)26-21-6-18(10-31-27(21)36-35-26)17-5-19(11-29-9-17)33-25(38)8-28(2,3)4/h5-7,9-15,34H,8H2,1-4H3,(H,33,38)(H,31,35,36).

What are the key properties of 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 505.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137087857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).