1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

C25H27ClF3N7O — CID 70675477

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(N2CCN(C)CC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H27ClF3N7O/c1-16-30-22(15-23(31-16)36-11-9-34(2)10-12-36)35(3)19-6-4-5-17(13-19)32-24(37)33-18-7-8-21(26)20(14-18)25(27,28)29/h4-8,13-15H,9-12H2,1-3H3,(H2,32,33,37)
InChIKeyGGLLNLSQMVWDML-UHFFFAOYSA-N
MW533.99 g/mol
LogP5.62
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 70675477) has the molecular formula C25H27ClF3N7O and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID70675477
Molecular FormulaC25H27ClF3N7O
Molecular Weight533.99 g/mol
Exact Mass533.19
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(N2CCN(C)CC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H27ClF3N7O/c1-16-30-22(15-23(31-16)36-11-9-34(2)10-12-36)35(3)19-6-4-5-17(13-19)32-24(37)33-18-7-8-21(26)20(14-18)25(27,28)29/h4-8,13-15H,9-12H2,1-3H3,(H2,32,33,37)
InChIKeyGGLLNLSQMVWDML-UHFFFAOYSA-N
XLogP5.62
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 70675477) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is Cc1nc(N2CCN(C)CC2)cc(N(C)c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is GGLLNLSQMVWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O/c1-16-30-22(15-23(31-16)36-11-9-34(2)10-12-36)35(3)19-6-4-5-17(13-19)32-24(37)33-18-7-8-21(26)20(14-18)25(27,28)29/h4-8,13-15H,9-12H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 533.99 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 70675477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).