3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile

C14H13N5O — CID 141355473

IUPAC3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CC=C(c2cc3cncnc3[nH]2)CC1
InChIInChI=1S/C14H13N5O/c15-4-1-13(20)19-5-2-10(3-6-19)12-7-11-8-16-9-17-14(11)18-12/h2,7-9H,1,3,5-6H2,(H,16,17,18)
InChIKeyLPEWSLMUGVAHSF-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.49
Rot. Bonds2

About 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile

3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (PubChem CID 141355473) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
PubChem CID141355473
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CC=C(c2cc3cncnc3[nH]2)CC1
InChIInChI=1S/C14H13N5O/c15-4-1-13(20)19-5-2-10(3-6-19)12-7-11-8-16-9-17-14(11)18-12/h2,7-9H,1,3,5-6H2,(H,16,17,18)
InChIKeyLPEWSLMUGVAHSF-UHFFFAOYSA-N
XLogP1.49
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 141396571
4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 89392825
1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 86270810
3-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
CID 71661443
4,5-dimethyl-N-[2-[1-(morpholine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
CID 86728016
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 140987862
4-chloro-N-[2-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 76684811
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
CID 11568229
tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975
2-amino-6-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 8562130
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 11504065
N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90420079

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (CID 141355473) is 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is N#CCC(=O)N1CC=C(c2cc3cncnc3[nH]2)CC1.
What is the InChIKey of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The InChIKey is LPEWSLMUGVAHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-4-1-13(20)19-5-2-10(3-6-19)12-7-11-8-16-9-17-14(11)18-12/h2,7-9H,1,3,5-6H2,(H,16,17,18).
What are the key properties of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile has a molecular weight of 267.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is sourced from PubChem (CID 141355473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).