3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C21H26N8O — CID 166769948

IUPAC3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOc1nc(Nc2cc(C)[nH]n2)nc2c1ccn2C1CC2CCC(C1)N2CCC#N
InChIInChI=1S/C21H26N8O/c1-13-10-18(27-26-13)23-21-24-19-17(20(25-21)30-2)6-9-29(19)16-11-14-4-5-15(12-16)28(14)8-3-7-22/h6,9-10,14-16H,3-5,8,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyICKKVNJUUJICLD-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 166769948) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID166769948
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOc1nc(Nc2cc(C)[nH]n2)nc2c1ccn2C1CC2CCC(C1)N2CCC#N
InChIInChI=1S/C21H26N8O/c1-13-10-18(27-26-13)23-21-24-19-17(20(25-21)30-2)6-9-29(19)16-11-14-4-5-15(12-16)28(14)8-3-7-22/h6,9-10,14-16H,3-5,8,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyICKKVNJUUJICLD-UHFFFAOYSA-N
XLogP3.30
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-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-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 158669112
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
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-[(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-[(1S,5R)-3-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644804
3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
CID 146645169
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
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
3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646404
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 166769948) is 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is COc1nc(Nc2cc(C)[nH]n2)nc2c1ccn2C1CC2CCC(C1)N2CCC#N.
What is the InChIKey of 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is ICKKVNJUUJICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13-10-18(27-26-13)23-21-24-19-17(20(25-21)30-2)6-9-29(19)16-11-14-4-5-15(12-16)28(14)8-3-7-22/h6,9-10,14-16H,3-5,8,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 406.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methoxy-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 166769948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).