3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile

C18H22N6O — CID 123365910

IUPAC3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)CC#N)CC2(C)C1
InChIInChI=1S/C18H22N6O/c1-18-8-13(7-12(18)9-24(10-18)15(25)3-5-19)23(2)17-14-4-6-20-16(14)21-11-22-17/h4,6,11-13H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyAJSSUTRFBGPWCL-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.93
Rot. Bonds3

About 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile

3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile (PubChem CID 123365910) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
PubChem CID123365910
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)CC#N)CC2(C)C1
InChIInChI=1S/C18H22N6O/c1-18-8-13(7-12(18)9-24(10-18)15(25)3-5-19)23(2)17-14-4-6-20-16(14)21-11-22-17/h4,6,11-13H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyAJSSUTRFBGPWCL-UHFFFAOYSA-N
XLogP1.93
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
CID 118911645
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537085
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 91365690
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile)
CID 167673857
2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
CID 135191130
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802

Frequently Asked Questions

What is the IUPAC name of 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile (CID 123365910) is 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile is CN(c1ncnc2[nH]ccc12)C1CC2CN(C(=O)CC#N)CC2(C)C1.
What is the InChIKey of 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?
The InChIKey is AJSSUTRFBGPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-18-8-13(7-12(18)9-24(10-18)15(25)3-5-19)23(2)17-14-4-6-20-16(14)21-11-22-17/h4,6,11-13H,3,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?
3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile has a molecular weight of 338.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 123365910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).