2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile

C20H23N5OS — CID 135284560

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
SMILESCc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c3)ncnc2s1
InChIInChI=1S/C20H23N5OS/c1-12(2)8-20(4,22)10-26-16-6-5-14(7-15(16)9-21)17-18-19(24-11-23-17)27-13(3)25-18/h5-7,11-12H,8,10,22H2,1-4H3/t20-/m0/s1
InChIKeyRUIPMGHPUGLPRU-FQEVSTJZSA-N
MW381.51 g/mol
LogP4.08
Rot. Bonds6

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile (PubChem CID 135284560) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
PubChem CID135284560
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
SMILESCc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c3)ncnc2s1
InChIInChI=1S/C20H23N5OS/c1-12(2)8-20(4,22)10-26-16-6-5-14(7-15(16)9-21)17-18-19(24-11-23-17)27-13(3)25-18/h5-7,11-12H,8,10,22H2,1-4H3/t20-/m0/s1
InChIKeyRUIPMGHPUGLPRU-FQEVSTJZSA-N
XLogP4.08
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459409
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
tert-butyl N-[2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472106
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 140958442
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
2-(2-amino-2,4-dimethylpentoxy)-5-(2-cyclopropylimidazo[1,2-b]pyridazin-8-yl)benzonitrile
CID 135390354
[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
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
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile (CID 135284560) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile is Cc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c3)ncnc2s1.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile?
The InChIKey is RUIPMGHPUGLPRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-12(2)8-20(4,22)10-26-16-6-5-14(7-15(16)9-21)17-18-19(24-11-23-17)27-13(3)25-18/h5-7,11-12H,8,10,22H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile has a molecular weight of 381.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 135284560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).