tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate

C26H33F3N4O3 — CID 137472123

IUPACtert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ncnc3c2ccn3C)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N4O3/c1-16(2)13-25(6,32-23(34)36-24(3,4)5)14-35-20-9-8-17(12-19(20)26(27,28)29)21-18-10-11-33(7)22(18)31-15-30-21/h8-12,15-16H,13-14H2,1-7H3,(H,32,34)
InChIKeyVVBHCNYBUZPLEH-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate

tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (PubChem CID 137472123) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
PubChem CID137472123
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Nametert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ncnc3c2ccn3C)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N4O3/c1-16(2)13-25(6,32-23(34)36-24(3,4)5)14-35-20-9-8-17(12-19(20)26(27,28)29)21-18-10-11-33(7)22(18)31-15-30-21/h8-12,15-16H,13-14H2,1-7H3,(H,32,34)
InChIKeyVVBHCNYBUZPLEH-UHFFFAOYSA-N
XLogP6.36
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135284793
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
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472134
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472266
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663
(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284570
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (CID 137472123) is tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(-c2ncnc3c2ccn3C)cc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The InChIKey is VVBHCNYBUZPLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-16(2)13-25(6,32-23(34)36-24(3,4)5)14-35-20-9-8-17(12-19(20)26(27,28)29)21-18-10-11-33(7)22(18)31-15-30-21/h8-12,15-16H,13-14H2,1-7H3,(H,32,34).
What are the key properties of tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate has a molecular weight of 506.57 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is sourced from PubChem (CID 137472123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).