1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea

C27H28ClF3N8O — CID 59173729

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN(C)C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C27H28ClF3N8O/c1-5-17-12-24(33-15-32-17)39-25(13-20(37-39)14-38(3)4)36-23-11-19(7-6-16(23)2)35-26(40)34-18-8-9-22(28)21(10-18)27(29,30)31/h6-13,15,36H,5,14H2,1-4H3,(H2,34,35,40)
InChIKeyHXDMPSDSYSYANA-UHFFFAOYSA-N
MW573.02 g/mol
LogP6.65
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea (PubChem CID 59173729) has the molecular formula C27H28ClF3N8O and a molecular weight of 573.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea
PubChem CID59173729
Molecular FormulaC27H28ClF3N8O
Molecular Weight573.02 g/mol
Exact Mass572.20
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN(C)C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C27H28ClF3N8O/c1-5-17-12-24(33-15-32-17)39-25(13-20(37-39)14-38(3)4)36-23-11-19(7-6-16(23)2)35-26(40)34-18-8-9-22(28)21(10-18)27(29,30)31/h6-13,15,36H,5,14H2,1-4H3,(H2,34,35,40)
InChIKeyHXDMPSDSYSYANA-UHFFFAOYSA-N
XLogP6.65
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea (CID 59173729) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea is CCc1cc(-n2nc(CN(C)C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The InChIKey is HXDMPSDSYSYANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O/c1-5-17-12-24(33-15-32-17)39-25(13-20(37-39)14-38(3)4)36-23-11-19(7-6-16(23)2)35-26(40)34-18-8-9-22(28)21(10-18)27(29,30)31/h6-13,15,36H,5,14H2,1-4H3,(H2,34,35,40).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea has a molecular weight of 573.02 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrazol-5-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).