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

C21H24N10 — CID 146646015

IUPAC2-[[(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
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]cc(C#N)c23)n[nH]1
InChIInChI=1S/C21H24N10/c1-12-7-17(30-29-12)26-20-18-13(10-23)11-24-19(18)27-21(28-20)25-14-8-15-3-4-16(9-14)31(15)6-2-5-22/h7,11,14-16H,2-4,6,8-9H2,1H3,(H4,24,25,26,27,28,29,30)/t14?,15-,16+
InChIKeyCDOUJABKTOWDBG-MQVJKMGUSA-N
MW416.49 g/mol
LogP2.93
Rot. Bonds6

About 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

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 (PubChem CID 146646015) has the molecular formula C21H24N10 and a molecular weight of 416.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID146646015
Molecular FormulaC21H24N10
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC Name2-[[(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
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]cc(C#N)c23)n[nH]1
InChIInChI=1S/C21H24N10/c1-12-7-17(30-29-12)26-20-18-13(10-23)11-24-19(18)27-21(28-20)25-14-8-15-3-4-16(9-14)31(15)6-2-5-22/h7,11,14-16H,2-4,6,8-9H2,1H3,(H4,24,25,26,27,28,29,30)/t14?,15-,16+
InChIKeyCDOUJABKTOWDBG-MQVJKMGUSA-N
XLogP2.93
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341948
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-[[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-[[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-[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-[(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-[[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-(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-[[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-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166770094
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]cc(C#N)c23)n[nH]1.
What is the InChIKey of 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?
The InChIKey is CDOUJABKTOWDBG-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H24N10/c1-12-7-17(30-29-12)26-20-18-13(10-23)11-24-19(18)27-21(28-20)25-14-8-15-3-4-16(9-14)31(15)6-2-5-22/h7,11,14-16H,2-4,6,8-9H2,1H3,(H4,24,25,26,27,28,29,30)/t14?,15-,16+.
What are the key properties of 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?
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 has a molecular weight of 416.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146646015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).