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

C23H21ClF3N9O — CID 71537245

IUPAC1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2N)n[nH]1
InChIInChI=1S/C23H21ClF3N9O/c1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(25,26)27)9-18(11)32-21-29-10-17(28)20(34-21)33-19-7-12(2)35-36-19/h3-10H,28H2,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36)
InChIKeyNALYTRXKGDKUJH-UHFFFAOYSA-N
MW531.93 g/mol
LogP6.20
Rot. Bonds6

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

1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 71537245) has the molecular formula C23H21ClF3N9O and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID71537245
Molecular FormulaC23H21ClF3N9O
Molecular Weight531.93 g/mol
Exact Mass531.15
IUPAC Name1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2N)n[nH]1
InChIInChI=1S/C23H21ClF3N9O/c1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(25,26)27)9-18(11)32-21-29-10-17(28)20(34-21)33-19-7-12(2)35-36-19/h3-10H,28H2,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36)
InChIKeyNALYTRXKGDKUJH-UHFFFAOYSA-N
XLogP6.20
TPSA145.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 56.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 71537245) is 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2N)n[nH]1.
What is the InChIKey of 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NALYTRXKGDKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O/c1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(25,26)27)9-18(11)32-21-29-10-17(28)20(34-21)33-19-7-12(2)35-36-19/h3-10H,28H2,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36).
What are the key properties of 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.93 g/mol, XLogP of 6.20, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71537245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).