1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea

C29H31ClF3N9O2 — CID 68703792

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea
SMILESCNc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31ClF3N9O2/c1-17-4-5-20(38-28(43)37-19-6-7-23(30)22(10-19)29(31,32)33)11-24(17)39-27-12-21(15-41-8-9-44-18(2)14-41)40-42(27)26-13-25(34-3)35-16-36-26/h4-7,10-13,16,18,39H,8-9,14-15H2,1-3H3,(H,34,35,36)(H2,37,38,43)/t18-/m1/s1
InChIKeyMNHGLOWKHBTTKN-GOSISDBHSA-N
MW630.08 g/mol
LogP6.29
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea (PubChem CID 68703792) has the molecular formula C29H31ClF3N9O2 and a molecular weight of 630.08 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea
PubChem CID68703792
Molecular FormulaC29H31ClF3N9O2
Molecular Weight630.08 g/mol
Exact Mass629.22
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea
SMILESCNc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31ClF3N9O2/c1-17-4-5-20(38-28(43)37-19-6-7-23(30)22(10-19)29(31,32)33)11-24(17)39-27-12-21(15-41-8-9-44-18(2)14-41)40-42(27)26-13-25(34-3)35-16-36-26/h4-7,10-13,16,18,39H,8-9,14-15H2,1-3H3,(H,34,35,36)(H2,37,38,43)/t18-/m1/s1
InChIKeyMNHGLOWKHBTTKN-GOSISDBHSA-N
XLogP6.29
TPSA121.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea (CID 68703792) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea is CNc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea?
The InChIKey is MNHGLOWKHBTTKN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31ClF3N9O2/c1-17-4-5-20(38-28(43)37-19-6-7-23(30)22(10-19)29(31,32)33)11-24(17)39-27-12-21(15-41-8-9-44-18(2)14-41)40-42(27)26-13-25(34-3)35-16-36-26/h4-7,10-13,16,18,39H,8-9,14-15H2,1-3H3,(H,34,35,36)(H2,37,38,43)/t18-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea has a molecular weight of 630.08 g/mol, XLogP of 6.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]phenyl]urea is sourced from PubChem (CID 68703792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).