N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

C27H23F5N4O2S — CID 134602049

IUPACN-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2ccc(NCc3cc(F)ccc3F)c(C(F)(F)F)c2)c2ccncn2)c(OC)c1
InChIInChI=1S/C27H23F5N4O2S/c1-37-20-5-3-17(25(12-20)38-2)15-36(26-9-10-33-16-35-26)39-21-6-8-24(22(13-21)27(30,31)32)34-14-18-11-19(28)4-7-23(18)29/h3-13,16,34H,14-15H2,1-2H3
InChIKeyGFRYSWZRGZVEIU-UHFFFAOYSA-N
MW562.56 g/mol
LogP7.12
Rot. Bonds10

About N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 134602049) has the molecular formula C27H23F5N4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID134602049
Molecular FormulaC27H23F5N4O2S
Molecular Weight562.56 g/mol
Exact Mass562.15
IUPAC NameN-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CN(Sc2ccc(NCc3cc(F)ccc3F)c(C(F)(F)F)c2)c2ccncn2)c(OC)c1
InChIInChI=1S/C27H23F5N4O2S/c1-37-20-5-3-17(25(12-20)38-2)15-36(26-9-10-33-16-35-26)39-21-6-8-24(22(13-21)27(30,31)32)34-14-18-11-19(28)4-7-23(18)29/h3-13,16,34H,14-15H2,1-2H3
InChIKeyGFRYSWZRGZVEIU-UHFFFAOYSA-N
XLogP7.12
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-5-fluoro-3-pyridinyl)sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 153367521
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine;ethane
CID 145306239
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 134602106
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
4-fluoro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 55591594
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146293275
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433574
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (CID 134602049) is N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CN(Sc2ccc(NCc3cc(F)ccc3F)c(C(F)(F)F)c2)c2ccncn2)c(OC)c1.
What is the InChIKey of N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is GFRYSWZRGZVEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2S/c1-37-20-5-3-17(25(12-20)38-2)15-36(26-9-10-33-16-35-26)39-21-6-8-24(22(13-21)27(30,31)32)34-14-18-11-19(28)4-7-23(18)29/h3-13,16,34H,14-15H2,1-2H3.
What are the key properties of N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?
N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 562.56 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-difluorophenyl)methylamino]-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 134602049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).