[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

C21H23N5O3 — CID 175158833

IUPAC[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N)OC(N)=O
InChIInChI=1S/C21H23N5O3/c1-13(2)9-21(3,29-20(23)27)11-28-17-5-4-14(8-15(17)10-22)18-16-6-7-24-19(16)26-12-25-18/h4-8,12-13H,9,11H2,1-3H3,(H2,23,27)(H,24,25,26)/t21-/m0/s1
InChIKeyLYCGAVAOMSZHFA-NRFANRHFSA-N
MW393.45 g/mol
LogP3.78
Rot. Bonds7

About [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (PubChem CID 175158833) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
PubChem CID175158833
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N)OC(N)=O
InChIInChI=1S/C21H23N5O3/c1-13(2)9-21(3,29-20(23)27)11-28-17-5-4-14(8-15(17)10-22)18-16-6-7-24-19(16)26-12-25-18/h4-8,12-13H,9,11H2,1-3H3,(H2,23,27)(H,24,25,26)/t21-/m0/s1
InChIKeyLYCGAVAOMSZHFA-NRFANRHFSA-N
XLogP3.78
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567
[1-[4-(6-chloropyrimidin-4-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150180447
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150767648
[(2S)-1-[2-cyano-4-(1,6-naphthyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175069658
(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284504
2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
CID 144863047
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
CID 135284560
[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 175073100
2-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 167773837
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (CID 175158833) is [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N)OC(N)=O.
What is the InChIKey of [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The InChIKey is LYCGAVAOMSZHFA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(2)9-21(3,29-20(23)27)11-28-17-5-4-14(8-15(17)10-22)18-16-6-7-24-19(16)26-12-25-18/h4-8,12-13H,9,11H2,1-3H3,(H2,23,27)(H,24,25,26)/t21-/m0/s1.
What are the key properties of [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate has a molecular weight of 393.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 175158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).