1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea

C23H20ClF3N8O — CID 71537244

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
SMILESCc1cc(Nc2ccnc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)n[nH]1
InChIInChI=1S/C23H20ClF3N8O/c1-12-3-4-15(30-22(36)29-14-5-6-17(24)16(10-14)23(25,26)27)11-18(12)31-21-28-8-7-19(33-21)32-20-9-13(2)34-35-20/h3-11H,1-2H3,(H2,29,30,36)(H3,28,31,32,33,34,35)
InChIKeyFBHRSJYMHUNHPZ-UHFFFAOYSA-N
MW516.92 g/mol
LogP6.62
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea (PubChem CID 71537244) has the molecular formula C23H20ClF3N8O and a molecular weight of 516.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
PubChem CID71537244
Molecular FormulaC23H20ClF3N8O
Molecular Weight516.92 g/mol
Exact Mass516.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
SMILESCc1cc(Nc2ccnc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)n[nH]1
InChIInChI=1S/C23H20ClF3N8O/c1-12-3-4-15(30-22(36)29-14-5-6-17(24)16(10-14)23(25,26)27)11-18(12)31-21-28-8-7-19(33-21)32-20-9-13(2)34-35-20/h3-11H,1-2H3,(H2,29,30,36)(H3,28,31,32,33,34,35)
InChIKeyFBHRSJYMHUNHPZ-UHFFFAOYSA-N
XLogP6.62
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]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-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea (CID 71537244) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea is Cc1cc(Nc2ccnc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)n[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea?
The InChIKey is FBHRSJYMHUNHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N8O/c1-12-3-4-15(30-22(36)29-14-5-6-17(24)16(10-14)23(25,26)27)11-18(12)31-21-28-8-7-19(33-21)32-20-9-13(2)34-35-20/h3-11H,1-2H3,(H2,29,30,36)(H3,28,31,32,33,34,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 516.92 g/mol, XLogP of 6.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 71537244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).