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

C20H24N8S — CID 146644872

IUPAC3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)c3ccsc3n2)n[nH]1
InChIInChI=1S/C20H24N8S/c1-12-9-17(27-26-12)23-20-24-18(16-5-8-29-19(16)25-20)22-13-10-14-3-4-15(11-13)28(14)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H3,22,23,24,25,26,27)/t13?,14-,15+
InChIKeyJRSBKUQCEXSIBL-GOOCMWNKSA-N
MW408.54 g/mol
LogP3.79
Rot. Bonds6

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

3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146644872) has the molecular formula C20H24N8S and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146644872
Molecular FormulaC20H24N8S
Molecular Weight408.54 g/mol
Exact Mass408.18
IUPAC Name3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)c3ccsc3n2)n[nH]1
InChIInChI=1S/C20H24N8S/c1-12-9-17(27-26-12)23-20-24-18(16-5-8-29-19(16)25-20)22-13-10-14-3-4-15(11-13)28(14)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H3,22,23,24,25,26,27)/t13?,14-,15+
InChIKeyJRSBKUQCEXSIBL-GOOCMWNKSA-N
XLogP3.79
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146644872) is 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)c3ccsc3n2)n[nH]1.
What is the InChIKey of 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is JRSBKUQCEXSIBL-GOOCMWNKSA-N. The full InChI is InChI=1S/C20H24N8S/c1-12-9-17(27-26-12)23-20-24-18(16-5-8-29-19(16)25-20)22-13-10-14-3-4-15(11-13)28(14)7-2-6-21/h5,8-9,13-15H,2-4,7,10-11H2,1H3,(H3,22,23,24,25,26,27)/t13?,14-,15+.
What are the key properties of 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 408.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).