3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile

C21H22N8 — CID 25183336

IUPAC3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
SMILESCC(C)(C)n1cc(-c2ccnc(NCCC#N)n2)c(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C21H22N8/c1-21(2,3)29-13-16(17-6-10-25-20(27-17)24-8-4-7-22)18(28-29)15-11-14-5-9-23-19(14)26-12-15/h5-6,9-13H,4,8H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyLNJITGDNNWYWLP-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.96
Rot. Bonds5

About 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile

3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile (PubChem CID 25183336) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
PubChem CID25183336
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
SMILESCC(C)(C)n1cc(-c2ccnc(NCCC#N)n2)c(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C21H22N8/c1-21(2,3)29-13-16(17-6-10-25-20(27-17)24-8-4-7-22)18(28-29)15-11-14-5-9-23-19(14)26-12-15/h5-6,9-13H,4,8H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyLNJITGDNNWYWLP-UHFFFAOYSA-N
XLogP3.96
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile (CID 25183336) is 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile is CC(C)(C)n1cc(-c2ccnc(NCCC#N)n2)c(-c2cnc3[nH]ccc3c2)n1.
What is the InChIKey of 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?
The InChIKey is LNJITGDNNWYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-21(2,3)29-13-16(17-6-10-25-20(27-17)24-8-4-7-22)18(28-29)15-11-14-5-9-23-19(14)26-12-15/h5-6,9-13H,4,8H2,1-3H3,(H,23,26)(H,24,25,27).
What are the key properties of 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?
3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 386.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 25183336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).