[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate

C26H32N10O2 — CID 135185374

IUPAC[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(CCC(C)(C)OC(=O)CN(C)C)nn1
InChIInChI=1S/C26H32N10O2/c1-17(2)31-21-10-23(36-25-19(13-30-36)9-18(11-27)12-29-25)28-14-22(21)35-15-20(32-33-35)7-8-26(3,4)38-24(37)16-34(5)6/h9-10,12-15,17H,7-8,16H2,1-6H3,(H,28,31)
InChIKeyPOLZTUCLSKJSPF-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.90
Rot. Bonds10

About [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate

[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate (PubChem CID 135185374) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate
PubChem CID135185374
Molecular FormulaC26H32N10O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(CCC(C)(C)OC(=O)CN(C)C)nn1
InChIInChI=1S/C26H32N10O2/c1-17(2)31-21-10-23(36-25-19(13-30-36)9-18(11-27)12-29-25)28-14-22(21)35-15-20(32-33-35)7-8-26(3,4)38-24(37)16-34(5)6/h9-10,12-15,17H,7-8,16H2,1-6H3,(H,28,31)
InChIKeyPOLZTUCLSKJSPF-UHFFFAOYSA-N
XLogP2.90
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate?
The IUPAC name of [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate (CID 135185374) is [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(CCC(C)(C)OC(=O)CN(C)C)nn1.
What is the InChIKey of [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate?
The InChIKey is POLZTUCLSKJSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O2/c1-17(2)31-21-10-23(36-25-19(13-30-36)9-18(11-27)12-29-25)28-14-22(21)35-15-20(32-33-35)7-8-26(3,4)38-24(37)16-34(5)6/h9-10,12-15,17H,7-8,16H2,1-6H3,(H,28,31).
What are the key properties of [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate?
[4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate has a molecular weight of 516.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 135185374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).