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

C28H34N10O2 — CID 135195587

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

tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate (PubChem CID 135195587) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate
• PubChem CID: 135195587
• Molecular Formula: C28H34N10O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate
• SMILES: CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(NC(=O)OC(C)(C)C)CC2)nn1
• InChI: InChI=1S/C28H34N10O2/c1-17(2)33-22-11-25(38-26-20(14-32-38)10-18(12-29)13-31-26)30-15-24(22)37-16-23(35-36-37)19-6-8-21(9-7-19)34-27(39)40-28(3,4)5/h10-11,13-17,19,21H,6-9H2,1-5H3,(H,30,33)(H,34,39)
• InChIKey: SBOLJOCXLAYRLK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 148.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate (CID 135195587) is tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(NC(=O)OC(C)(C)C)CC2)nn1.

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

The InChIKey is SBOLJOCXLAYRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-17(2)33-22-11-25(38-26-20(14-32-38)10-18(12-29)13-31-26)30-15-24(22)37-16-23(35-36-37)19-6-8-21(9-7-19)34-27(39)40-28(3,4)5/h10-11,13-17,19,21H,6-9H2,1-5H3,(H,30,33)(H,34,39).

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

tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate has a molecular weight of 542.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamate is sourced from PubChem (CID 135195587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).