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

C28H34N10O2 — CID 135195579

IUPACtert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(NC(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C28H34N10O2/c1-17(2)33-23-11-25(38-26-19(14-32-38)10-18(12-29)13-31-26)30-15-22(23)24-16-37(36-35-24)21-8-6-20(7-9-21)34-27(39)40-28(3,4)5/h10-11,13-17,20-21H,6-9H2,1-5H3,(H,30,33)(H,34,39)
InChIKeyOGKQNFXJEDIUQQ-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.77
Rot. Bonds6

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

tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate (PubChem CID 135195579) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
PubChem CID135195579
Molecular FormulaC28H34N10O2
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC Nametert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(NC(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C28H34N10O2/c1-17(2)33-23-11-25(38-26-19(14-32-38)10-18(12-29)13-31-26)30-15-22(23)24-16-37(36-35-24)21-8-6-20(7-9-21)34-27(39)40-28(3,4)5/h10-11,13-17,20-21H,6-9H2,1-5H3,(H,30,33)(H,34,39)
InChIKeyOGKQNFXJEDIUQQ-UHFFFAOYSA-N
XLogP4.77
TPSA148.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate (CID 135195579) is tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(NC(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The InChIKey is OGKQNFXJEDIUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-17(2)33-23-11-25(38-26-19(14-32-38)10-18(12-29)13-31-26)30-15-22(23)24-16-37(36-35-24)21-8-6-20(7-9-21)34-27(39)40-28(3,4)5/h10-11,13-17,20-21H,6-9H2,1-5H3,(H,30,33)(H,34,39).
What are the key properties of tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate has a molecular weight of 542.65 g/mol, XLogP of 4.77, 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-[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 135195579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).