4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide

C27H37N7O3 — CID 67031213

About 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide

4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide (PubChem CID 67031213) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
• PubChem CID: 67031213
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
• SMILES: CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(CNC(=O)c3ccc(C(C)(C)C)cc3O)c(C)nc21
• InChI: InChI=1S/C27H37N7O3/c1-6-34-24-21(15-30-34)23(32-18-9-11-33(12-10-18)26(28)37)20(16(2)31-24)14-29-25(36)19-8-7-17(13-22(19)35)27(3,4)5/h7-8,13,15,18,35H,6,9-12,14H2,1-5H3,(H2,28,37)(H,29,36)(H,31,32)
• InChIKey: BXFPINWREIPVTM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 138.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?

The IUPAC name of 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide (CID 67031213) is 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide.

What is the SMILES notation for 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?

The canonical SMILES for 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide is CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(CNC(=O)c3ccc(C(C)(C)C)cc3O)c(C)nc21.

What is the InChIKey of 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?

The InChIKey is BXFPINWREIPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-6-34-24-21(15-30-34)23(32-18-9-11-33(12-10-18)26(28)37)20(16(2)31-24)14-29-25(36)19-8-7-17(13-22(19)35)27(3,4)5/h7-8,13,15,18,35H,6,9-12,14H2,1-5H3,(H2,28,37)(H,29,36)(H,31,32).

What are the key properties of 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?

4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 67031213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).