3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile

C15H18N6O — CID 134537185

IUPAC3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C15H18N6O/c1-2-21(11-5-8-20(9-11)13(22)3-6-16)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11H,2-3,5,8-9H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyKOMIKAGNHQOPLS-LLVKDONJSA-N
MW298.35 g/mol
LogP1.30
Rot. Bonds4

About 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 134537185) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID134537185
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C15H18N6O/c1-2-21(11-5-8-20(9-11)13(22)3-6-16)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11H,2-3,5,8-9H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyKOMIKAGNHQOPLS-LLVKDONJSA-N
XLogP1.30
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537085
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263523
1-[2-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]cyclopropane-1-carbonitrile
CID 126513932
3-[(4R)-4-methyl-3-[(5-methyl-3-oxohex-4-enyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263645
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
(E)-2-cyano-N-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
CID 71043024
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
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
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-[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
N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
CID 134786206

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 134537185) is 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is CCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is KOMIKAGNHQOPLS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N6O/c1-2-21(11-5-8-20(9-11)13(22)3-6-16)15-12-4-7-17-14(12)18-10-19-15/h4,7,10-11H,2-3,5,8-9H2,1H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 298.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 134537185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).