4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine

C23H31F3N4O — CID 135284556

IUPAC4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine
SMILESCC(C)CC(C)(N)COc1ccc(-c2ncncc2NC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C23H31F3N4O/c1-15(2)11-22(3,27)13-31-20-9-8-16(10-18(20)23(24,25)26)21-19(12-28-14-29-21)30-17-6-4-5-7-17/h8-10,12,14-15,17,30H,4-7,11,13,27H2,1-3H3
InChIKeyGLALZFHOMIUNJP-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.66
Rot. Bonds8

About 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine

4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine (PubChem CID 135284556) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine
PubChem CID135284556
Molecular FormulaC23H31F3N4O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine
SMILESCC(C)CC(C)(N)COc1ccc(-c2ncncc2NC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C23H31F3N4O/c1-15(2)11-22(3,27)13-31-20-9-8-16(10-18(20)23(24,25)26)21-19(12-28-14-29-21)30-17-6-4-5-7-17/h8-10,12,14-15,17,30H,4-7,11,13,27H2,1-3H3
InChIKeyGLALZFHOMIUNJP-UHFFFAOYSA-N
XLogP5.66
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
6-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 135284629
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
(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
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135284831
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
CID 137459446

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine?
The IUPAC name of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine (CID 135284556) is 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine.
What is the SMILES notation for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine?
The canonical SMILES for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine is CC(C)CC(C)(N)COc1ccc(-c2ncncc2NC2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine?
The InChIKey is GLALZFHOMIUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-15(2)11-22(3,27)13-31-20-9-8-16(10-18(20)23(24,25)26)21-19(12-28-14-29-21)30-17-6-4-5-7-17/h8-10,12,14-15,17,30H,4-7,11,13,27H2,1-3H3.
What are the key properties of 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine?
4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine has a molecular weight of 436.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-cyclopentylpyrimidin-5-amine is sourced from PubChem (CID 135284556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).