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

C17H20N6O — CID 134537085

IUPAC3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC[C@@H](N(CC2CC2)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N6O/c18-6-3-15(24)22-8-5-13(10-22)23(9-12-1-2-12)17-14-4-7-19-16(14)20-11-21-17/h4,7,11-13H,1-3,5,8-10H2,(H,19,20,21)/t13-/m1/s1
InChIKeyOZUOJLAXJHHURA-CYBMUJFWSA-N
MW324.39 g/mol
LogP1.69
Rot. Bonds5

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

3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 134537085) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID134537085
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC[C@@H](N(CC2CC2)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H20N6O/c18-6-3-15(24)22-8-5-13(10-22)23(9-12-1-2-12)17-14-4-7-19-16(14)20-11-21-17/h4,7,11-13H,1-3,5,8-10H2,(H,19,20,21)/t13-/m1/s1
InChIKeyOZUOJLAXJHHURA-CYBMUJFWSA-N
XLogP1.69
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
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
(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
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
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-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 134537085) is 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC[C@@H](N(CC2CC2)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is OZUOJLAXJHHURA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N6O/c18-6-3-15(24)22-8-5-13(10-22)23(9-12-1-2-12)17-14-4-7-19-16(14)20-11-21-17/h4,7,11-13H,1-3,5,8-10H2,(H,19,20,21)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 324.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 134537085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).