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

C19H24N10 — CID 167341865

IUPAC3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1nc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]ccc23)n[nH]1
InChIInChI=1S/C19H24N10/c1-11-22-19(28-27-11)26-17-15-5-7-21-16(15)24-18(25-17)23-12-9-13-3-4-14(10-12)29(13)8-2-6-20/h5,7,12-14H,2-4,8-10H2,1H3,(H4,21,22,23,24,25,26,27,28)/t12?,13-,14+
InChIKeyUZWNNVRJKVJRPB-AGUYFDCRSA-N
MW392.47 g/mol
LogP2.45
Rot. Bonds6

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

3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 167341865) has the molecular formula C19H24N10 and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID167341865
Molecular FormulaC19H24N10
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1nc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]ccc23)n[nH]1
InChIInChI=1S/C19H24N10/c1-11-22-19(28-27-11)26-17-15-5-7-21-16(15)24-18(25-17)23-12-9-13-3-4-14(10-12)29(13)8-2-6-20/h5,7,12-14H,2-4,8-10H2,1H3,(H4,21,22,23,24,25,26,27,28)/t12?,13-,14+
InChIKeyUZWNNVRJKVJRPB-AGUYFDCRSA-N
XLogP2.45
TPSA134.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Related Compounds

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
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-[(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-[(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-[[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-[[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-[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-[(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-[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-[[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-[(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-[[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-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 167341865) is 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1nc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)nc3[nH]ccc23)n[nH]1.
What is the InChIKey of 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is UZWNNVRJKVJRPB-AGUYFDCRSA-N. The full InChI is InChI=1S/C19H24N10/c1-11-22-19(28-27-11)26-17-15-5-7-21-16(15)24-18(25-17)23-12-9-13-3-4-14(10-12)29(13)8-2-6-20/h5,7,12-14H,2-4,8-10H2,1H3,(H4,21,22,23,24,25,26,27,28)/t12?,13-,14+.
What are the key properties of 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 392.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 167341865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).