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

C23H20ClF3N8O2 — CID 71537525

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2O)n[nH]1
InChIInChI=1S/C23H20ClF3N8O2/c1-11-3-4-14(30-22(37)29-13-5-6-16(24)15(8-13)23(25,26)27)9-17(11)31-21-28-10-18(36)20(33-21)32-19-7-12(2)34-35-19/h3-10,36H,1-2H3,(H2,29,30,37)(H3,28,31,32,33,34,35)
InChIKeySXUUELLDUPFILQ-UHFFFAOYSA-N
MW532.91 g/mol
LogP6.33
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea (PubChem CID 71537525) has the molecular formula C23H20ClF3N8O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
PubChem CID71537525
Molecular FormulaC23H20ClF3N8O2
Molecular Weight532.91 g/mol
Exact Mass532.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2O)n[nH]1
InChIInChI=1S/C23H20ClF3N8O2/c1-11-3-4-14(30-22(37)29-13-5-6-16(24)15(8-13)23(25,26)27)9-17(11)31-21-28-10-18(36)20(33-21)32-19-7-12(2)34-35-19/h3-10,36H,1-2H3,(H2,29,30,37)(H3,28,31,32,33,34,35)
InChIKeySXUUELLDUPFILQ-UHFFFAOYSA-N
XLogP6.33
TPSA139.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea (CID 71537525) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea is Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2O)n[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The InChIKey is SXUUELLDUPFILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N8O2/c1-11-3-4-14(30-22(37)29-13-5-6-16(24)15(8-13)23(25,26)27)9-17(11)31-21-28-10-18(36)20(33-21)32-19-7-12(2)34-35-19/h3-10,36H,1-2H3,(H2,29,30,37)(H3,28,31,32,33,34,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea has a molecular weight of 532.91 g/mol, XLogP of 6.33, 6 rotatable bonds, 6 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-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 71537525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).