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

C36H47F3N4O4S — CID 163242755

IUPAC3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCCC2CCOCC2)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H41F3N4O4S.C2H6/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;1-2/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41);1-2H3
InChIKeyQVZPTDPESZXMKG-UHFFFAOYSA-N
MW688.86 g/mol
LogP8.88
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;ethane

3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 163242755) has the molecular formula C36H47F3N4O4S and a molecular weight of 688.86 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;ethane.

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;ethane
PubChem CID163242755
Molecular FormulaC36H47F3N4O4S
Molecular Weight688.86 g/mol
Exact Mass688.33
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCCC2CCOCC2)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H41F3N4O4S.C2H6/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;1-2/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41);1-2H3
InChIKeyQVZPTDPESZXMKG-UHFFFAOYSA-N
XLogP8.88
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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;ethane?
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;ethane (CID 163242755) is 3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is QVZPTDPESZXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N4O4S.C2H6/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;1-2/h3-8,19-20,24,26,38H,9-18,21H2,1-2H3,(H,42,43)(H,39,40,41);1-2H3.
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;ethane?
3-[[4-(2,6-dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 688.86 g/mol, XLogP of 8.88, 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;ethane is sourced from PubChem (CID 163242755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).