2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile

C20H23N5O — CID 137459390

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H23N5O/c1-13(2)9-20(3,22)11-26-17-5-4-14(8-15(17)10-21)18-16-6-7-23-19(16)25-12-24-18/h4-8,12-13H,9,11,22H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyMREMQICDGZOWNL-FQEVSTJZSA-N
MW349.44 g/mol
LogP3.64
Rot. Bonds6

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile (PubChem CID 137459390) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
PubChem CID137459390
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H23N5O/c1-13(2)9-20(3,22)11-26-17-5-4-14(8-15(17)10-21)18-16-6-7-23-19(16)25-12-24-18/h4-8,12-13H,9,11,22H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyMREMQICDGZOWNL-FQEVSTJZSA-N
XLogP3.64
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile with MolForge

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Related Compounds

[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284504
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
CID 135284560
2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
CID 144863047
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
CID 158460179
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
2-(2-amino-2,4-dimethylpentoxy)-5-(2-cyclopropylimidazo[1,2-b]pyridazin-8-yl)benzonitrile
CID 135390354
[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
CID 175068585

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile (CID 137459390) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile is CC(C)C[C@](C)(N)COc1ccc(-c2ncnc3[nH]ccc23)cc1C#N.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile?
The InChIKey is MREMQICDGZOWNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13(2)9-20(3,22)11-26-17-5-4-14(8-15(17)10-21)18-16-6-7-23-19(16)25-12-24-18/h4-8,12-13H,9,11,22H2,1-3H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile has a molecular weight of 349.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 137459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).