1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C25H21F4N7OS — CID 142273204

IUPAC1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(c1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c1)c1ccnc(Nc2cccc(SN)c2)n1
InChIInChI=1S/C25H21F4N7OS/c1-36(22-10-11-31-23(35-22)32-17-5-3-7-19(14-17)38-30)18-6-2-4-16(13-18)33-24(37)34-21-12-15(25(27,28)29)8-9-20(21)26/h2-14H,30H2,1H3,(H,31,32,35)(H2,33,34,37)
InChIKeyMRMOHHBKLJYIPN-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.76
Rot. Bonds7

About 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 142273204) has the molecular formula C25H21F4N7OS and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID142273204
Molecular FormulaC25H21F4N7OS
Molecular Weight543.55 g/mol
Exact Mass543.15
IUPAC Name1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(c1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c1)c1ccnc(Nc2cccc(SN)c2)n1
InChIInChI=1S/C25H21F4N7OS/c1-36(22-10-11-31-23(35-22)32-17-5-3-7-19(14-17)38-30)18-6-2-4-16(13-18)33-24(37)34-21-12-15(25(27,28)29)8-9-20(21)26/h2-14H,30H2,1H3,(H,31,32,35)(H2,33,34,37)
InChIKeyMRMOHHBKLJYIPN-UHFFFAOYSA-N
XLogP6.76
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea
CID 118514038
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
CID 173493785
CID 173493785
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
3-cyclopentyl-N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propanamide
CID 90940134
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 142273204) is 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(c1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c1)c1ccnc(Nc2cccc(SN)c2)n1.
What is the InChIKey of 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MRMOHHBKLJYIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7OS/c1-36(22-10-11-31-23(35-22)32-17-5-3-7-19(14-17)38-30)18-6-2-4-16(13-18)33-24(37)34-21-12-15(25(27,28)29)8-9-20(21)26/h2-14H,30H2,1H3,(H,31,32,35)(H2,33,34,37).
What are the key properties of 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 543.55 g/mol, XLogP of 6.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142273204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).