3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile

C20H24N8S — CID 146644773

IUPAC3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@@H]4CN(CCC#N)C[C@@H]4C3)nc3sccc23)n[nH]1
InChIInChI=1S/C20H24N8S/c1-12-7-17(27-26-12)23-18-16-3-6-29-19(16)25-20(24-18)22-15-8-13-10-28(5-2-4-21)11-14(13)9-15/h3,6-7,13-15H,2,5,8-11H2,1H3,(H3,22,23,24,25,26,27)/t13-,14+,15?
InChIKeyWPRCNBSIACLMHS-YIONKMFJSA-N
MW408.54 g/mol
LogP3.50
Rot. Bonds6

About 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile

3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile (PubChem CID 146644773) has the molecular formula C20H24N8S and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
PubChem CID146644773
Molecular FormulaC20H24N8S
Molecular Weight408.54 g/mol
Exact Mass408.18
IUPAC Name3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C[C@@H]4CN(CCC#N)C[C@@H]4C3)nc3sccc23)n[nH]1
InChIInChI=1S/C20H24N8S/c1-12-7-17(27-26-12)23-18-16-3-6-29-19(16)25-20(24-18)22-15-8-13-10-28(5-2-4-21)11-14(13)9-15/h3,6-7,13-15H,2,5,8-11H2,1H3,(H3,22,23,24,25,26,27)/t13-,14+,15?
InChIKeyWPRCNBSIACLMHS-YIONKMFJSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile?
The IUPAC name of 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile (CID 146644773) is 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile.
What is the SMILES notation for 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile?
The canonical SMILES for 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile is Cc1cc(Nc2nc(NC3C[C@@H]4CN(CCC#N)C[C@@H]4C3)nc3sccc23)n[nH]1.
What is the InChIKey of 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile?
The InChIKey is WPRCNBSIACLMHS-YIONKMFJSA-N. The full InChI is InChI=1S/C20H24N8S/c1-12-7-17(27-26-12)23-18-16-3-6-29-19(16)25-20(24-18)22-15-8-13-10-28(5-2-4-21)11-14(13)9-15/h3,6-7,13-15H,2,5,8-11H2,1H3,(H3,22,23,24,25,26,27)/t13-,14+,15?.
What are the key properties of 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile?
3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile has a molecular weight of 408.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile is sourced from PubChem (CID 146644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).