1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine

C24H17F6N5S — CID 143140213

IUPAC1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine
SMILESCc1ccc(NSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H17F6N5S/c1-14-4-5-17(35-36-18-10-15(23(25,26)27)9-16(11-18)24(28,29)30)12-21(14)34-22-19(3-2-7-32-22)20-6-8-31-13-33-20/h2-13,35H,1H3,(H,32,34)
InChIKeyCEPKXVDULNUJJY-UHFFFAOYSA-N
MW521.49 g/mol
LogP7.75
Rot. Bonds6

About 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine

1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine (PubChem CID 143140213) has the molecular formula C24H17F6N5S and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine
PubChem CID143140213
Molecular FormulaC24H17F6N5S
Molecular Weight521.49 g/mol
Exact Mass521.11
IUPAC Name1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine
SMILESCc1ccc(NSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H17F6N5S/c1-14-4-5-17(35-36-18-10-15(23(25,26)27)9-16(11-18)24(28,29)30)12-21(14)34-22-19(3-2-7-32-22)20-6-8-31-13-33-20/h2-13,35H,1H3,(H,32,34)
InChIKeyCEPKXVDULNUJJY-UHFFFAOYSA-N
XLogP7.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
2,3-dichloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]benzenesulfonamide
CID 58588303
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
2-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-N-phenylacetamide
CID 58396513
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 76824396
3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587779
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11661113
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine
CID 58396237
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 58587769
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340

Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine (CID 143140213) is 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine is Cc1ccc(NSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is CEPKXVDULNUJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5S/c1-14-4-5-17(35-36-18-10-15(23(25,26)27)9-16(11-18)24(28,29)30)12-21(14)34-22-19(3-2-7-32-22)20-6-8-31-13-33-20/h2-13,35H,1H3,(H,32,34).
What are the key properties of 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine?
1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 521.49 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-methyl-3-N-(3-pyrimidin-4-yl-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 143140213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).