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

C24H22ClF3N8O2 — CID 71537523

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCOc1cnc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc1Nc1cc(C)[nH]n1
InChIInChI=1S/C24H22ClF3N8O2/c1-12-4-5-15(31-23(37)30-14-6-7-17(25)16(9-14)24(26,27)28)10-18(12)32-22-29-11-19(38-3)21(34-22)33-20-8-13(2)35-36-20/h4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36)
InChIKeyFXMBWWFLPZYWST-UHFFFAOYSA-N
MW546.94 g/mol
LogP6.63
Rot. Bonds7

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea (PubChem CID 71537523) has the molecular formula C24H22ClF3N8O2 and a molecular weight of 546.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-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-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
PubChem CID71537523
Molecular FormulaC24H22ClF3N8O2
Molecular Weight546.94 g/mol
Exact Mass546.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCOc1cnc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc1Nc1cc(C)[nH]n1
InChIInChI=1S/C24H22ClF3N8O2/c1-12-4-5-15(31-23(37)30-14-6-7-17(25)16(9-14)24(26,27)28)10-18(12)32-22-29-11-19(38-3)21(34-22)33-20-8-13(2)35-36-20/h4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36)
InChIKeyFXMBWWFLPZYWST-UHFFFAOYSA-N
XLogP6.63
TPSA128.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-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-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea (CID 71537523) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-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-methoxy-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-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea is COc1cnc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)nc1Nc1cc(C)[nH]n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The InChIKey is FXMBWWFLPZYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N8O2/c1-12-4-5-15(31-23(37)30-14-6-7-17(25)16(9-14)24(26,27)28)10-18(12)32-22-29-11-19(38-3)21(34-22)33-20-8-13(2)35-36-20/h4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea has a molecular weight of 546.94 g/mol, XLogP of 6.63, 7 rotatable bonds, 5 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-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 71537523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).