3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

C34H41F3N4O4S — CID 163242756

IUPAC3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCCC2CCOCC2)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H41F3N4O4S/c1-22-5-3-6-23(2)30(22)28-20-29(40-32(39-28)41-46-27-8-4-7-25(19-27)31(42)43)45-21-26(9-13-33(14-15-33)34(35,36)37)38-16-10-24-11-17-44-18-12-24/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41)
InChIKeyLVNUHOVJSQNVTI-UHFFFAOYSA-N
MW658.79 g/mol
LogP7.85
Rot. Bonds15

About 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163242756) has the molecular formula C34H41F3N4O4S and a molecular weight of 658.79 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163242756
Molecular FormulaC34H41F3N4O4S
Molecular Weight658.79 g/mol
Exact Mass658.28
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCCC2CCOCC2)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H41F3N4O4S/c1-22-5-3-6-23(2)30(22)28-20-29(40-32(39-28)41-46-27-8-4-7-25(19-27)31(42)43)45-21-26(9-13-33(14-15-33)34(35,36)37)38-16-10-24-11-17-44-18-12-24/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41)
InChIKeyLVNUHOVJSQNVTI-UHFFFAOYSA-N
XLogP7.85
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163242756) is 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCCC2CCOCC2)nc(NSc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is LVNUHOVJSQNVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N4O4S/c1-22-5-3-6-23(2)30(22)28-20-29(40-32(39-28)41-46-27-8-4-7-25(19-27)31(42)43)45-21-26(9-13-33(14-15-33)34(35,36)37)38-16-10-24-11-17-44-18-12-24/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 658.79 g/mol, XLogP of 7.85, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163242756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).