2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate

C28H35N7O3 — CID 176779891

IUPAC2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
SMILESCN(CCOC(=O)C1CCCCC1)C(=O)n1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21
InChIInChI=1S/C28H35N7O3/c1-33(15-16-38-27(36)21-9-3-2-4-10-21)28(37)34-14-12-23-25(30-19-31-26(23)34)22-17-32-35(18-22)24(11-13-29)20-7-5-6-8-20/h12,14,17-21,24H,2-11,15-16H2,1H3/t24-/m0/s1
InChIKeyNJYSUHRIOMHNMT-DEOSSOPVSA-N
MW517.63 g/mol
LogP4.96
Rot. Bonds8

About 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate

2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate (PubChem CID 176779891) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
PubChem CID176779891
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
SMILESCN(CCOC(=O)C1CCCCC1)C(=O)n1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21
InChIInChI=1S/C28H35N7O3/c1-33(15-16-38-27(36)21-9-3-2-4-10-21)28(37)34-14-12-23-25(30-19-31-26(23)34)22-17-32-35(18-22)24(11-13-29)20-7-5-6-8-20/h12,14,17-21,24H,2-11,15-16H2,1H3/t24-/m0/s1
InChIKeyNJYSUHRIOMHNMT-DEOSSOPVSA-N
XLogP4.96
TPSA118.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate with MolForge

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Related Compounds

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 166484534
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide
CID 158109026
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate
CID 135385263
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 67056895
3-cyclopentyl-3-[4-(7-phosphanylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanal
CID 170960838
(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile
CID 163767028
benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 87167743

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate (CID 176779891) is 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate is CN(CCOC(=O)C1CCCCC1)C(=O)n1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21.
What is the InChIKey of 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate?
The InChIKey is NJYSUHRIOMHNMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-33(15-16-38-27(36)21-9-3-2-4-10-21)28(37)34-14-12-23-25(30-19-31-26(23)34)22-17-32-35(18-22)24(11-13-29)20-7-5-6-8-20/h12,14,17-21,24H,2-11,15-16H2,1H3/t24-/m0/s1.
What are the key properties of 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate?
2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 176779891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).