3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C20H25N9 — CID 166769928

IUPAC3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)c3cccn3n2)n[nH]1
InChIInChI=1S/C20H25N9/c1-13-10-18(26-25-13)23-20-24-19(17-4-2-9-29(17)27-20)22-14-11-15-5-6-16(12-14)28(15)8-3-7-21/h2,4,9-10,14-16H,3,5-6,8,11-12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyXWGVWKBKBAWSSY-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.83
Rot. Bonds6

About 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 166769928) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID166769928
Molecular FormulaC20H25N9
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)c3cccn3n2)n[nH]1
InChIInChI=1S/C20H25N9/c1-13-10-18(26-25-13)23-20-24-19(17-4-2-9-29(17)27-20)22-14-11-15-5-6-16(12-14)28(15)8-3-7-21/h2,4,9-10,14-16H,3,5-6,8,11-12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyXWGVWKBKBAWSSY-UHFFFAOYSA-N
XLogP2.83
TPSA109.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Related Compounds

3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646911
3-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644875
3-[3-[[1-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,5-a]pyrazin-3-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166769880
3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645971
3-[(1S,5R)-3-[[4-hydrazinyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773713
3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773924
3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645747
4-N-(1-benzylpyrrolidin-3-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 91587131
2-[[(1S,5R)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 146646015
3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646011
3-[(5S)-3-[[8-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341970
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 166769928) is 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4CCC#N)c3cccn3n2)n[nH]1.
What is the InChIKey of 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is XWGVWKBKBAWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9/c1-13-10-18(26-25-13)23-20-24-19(17-4-2-9-29(17)27-20)22-14-11-15-5-6-16(12-14)28(15)8-3-7-21/h2,4,9-10,14-16H,3,5-6,8,11-12H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 391.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 166769928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).