(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine

C20H23F3N4OS — CID 137459409

IUPAC(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c3)ncnc2s1
InChIInChI=1S/C20H23F3N4OS/c1-11(2)8-19(4,24)9-28-15-6-5-13(7-14(15)20(21,22)23)16-17-18(26-10-25-16)29-12(3)27-17/h5-7,10-11H,8-9,24H2,1-4H3/t19-/m0/s1
InChIKeyWUSUZHBBFWHOSQ-IBGZPJMESA-N
MW424.49 g/mol
LogP5.22
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 137459409) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
PubChem CID137459409
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c3)ncnc2s1
InChIInChI=1S/C20H23F3N4OS/c1-11(2)8-19(4,24)9-28-15-6-5-13(7-14(15)20(21,22)23)16-17-18(26-10-25-16)29-12(3)27-17/h5-7,10-11H,8-9,24H2,1-4H3/t19-/m0/s1
InChIKeyWUSUZHBBFWHOSQ-IBGZPJMESA-N
XLogP5.22
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
CID 135284560
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
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
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine
CID 135284556
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The IUPAC name of (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) is (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine is Cc1nc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c3)ncnc2s1.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The InChIKey is WUSUZHBBFWHOSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-11(2)8-19(4,24)9-28-15-6-5-13(7-14(15)20(21,22)23)16-17-18(26-10-25-16)29-12(3)27-17/h5-7,10-11H,8-9,24H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 424.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine is sourced from PubChem (CID 137459409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).