2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine

C26H25F3N6O3S — CID 174224932

IUPAC2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
SMILESN#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(CNS(=O)O)cc4)c(C(F)(F)F)c3)CCCCC2)n1
InChIInChI=1S/C26H25F3N6O3S/c27-26(28,29)21-14-19(8-9-20(21)18-6-4-17(5-7-18)16-32-39(37)38)33-24(36)35-25(11-2-1-3-12-25)22-10-13-31-23(15-30)34-22/h4-10,13-14,32H,1-3,11-12,16H2,(H,37,38)(H2,33,35,36)
InChIKeyDTGUVULLNNSHPT-UHFFFAOYSA-N
MW558.59 g/mol
LogP5.24
Rot. Bonds7

About 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine

2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine (PubChem CID 174224932) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
PubChem CID174224932
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
SMILESN#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(CNS(=O)O)cc4)c(C(F)(F)F)c3)CCCCC2)n1
InChIInChI=1S/C26H25F3N6O3S/c27-26(28,29)21-14-19(8-9-20(21)18-6-4-17(5-7-18)16-32-39(37)38)33-24(36)35-25(11-2-1-3-12-25)22-10-13-31-23(15-30)34-22/h4-10,13-14,32H,1-3,11-12,16H2,(H,37,38)(H2,33,35,36)
InChIKeyDTGUVULLNNSHPT-UHFFFAOYSA-N
XLogP5.24
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine with MolForge

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Related Compounds

1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 139535271
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
CID 151422028
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-quinoxalin-6-ylurea
CID 139535363
4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 158049376
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-phenoxyphenyl)urea
CID 150515744
1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
CID 150847256
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 139535406
[4-(trifluoromethyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348338
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
CID 151045981
1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 87279969
1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 71174126

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine?
The IUPAC name of 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine (CID 174224932) is 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine.
What is the SMILES notation for 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine?
The canonical SMILES for 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine is N#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(CNS(=O)O)cc4)c(C(F)(F)F)c3)CCCCC2)n1.
What is the InChIKey of 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine?
The InChIKey is DTGUVULLNNSHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c27-26(28,29)21-14-19(8-9-20(21)18-6-4-17(5-7-18)16-32-39(37)38)33-24(36)35-25(11-2-1-3-12-25)22-10-13-31-23(15-30)34-22/h4-10,13-14,32H,1-3,11-12,16H2,(H,37,38)(H2,33,35,36).
What are the key properties of 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine?
2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine has a molecular weight of 558.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine is sourced from PubChem (CID 174224932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).