tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate

C27H32N10O2 — CID 135185369

About tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate (PubChem CID 135185369) has the molecular formula C27H32N10O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate
• PubChem CID: 135185369
• Molecular Formula: C27H32N10O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nn1
• InChI: InChI=1S/C27H32N10O2/c1-17(2)32-21-11-24(37-25-20(14-31-37)10-18(12-28)13-30-25)29-15-23(21)36-16-22(33-34-36)19-6-8-35(9-7-19)26(38)39-27(3,4)5/h10-11,13-17,19H,6-9H2,1-5H3,(H,29,32)
• InChIKey: DNZHYKKVLHEBDU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate (CID 135185369) is tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nn1.

What is the InChIKey of tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate?

The InChIKey is DNZHYKKVLHEBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2/c1-17(2)32-21-11-24(37-25-20(14-31-37)10-18(12-28)13-30-25)29-15-23(21)36-16-22(33-34-36)19-6-8-35(9-7-19)26(38)39-27(3,4)5/h10-11,13-17,19H,6-9H2,1-5H3,(H,29,32).

What are the key properties of tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135185369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).