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

C28H29ClF3N9O2 — CID 68703767

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea
SMILESCNc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H29ClF3N9O2/c1-17-3-4-19(37-27(42)36-18-5-6-22(29)21(11-18)28(30,31)32)12-23(17)38-26-13-20(15-40-7-9-43-10-8-40)39-41(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,38H,7-10,15H2,1-2H3,(H,33,34,35)(H2,36,37,42)
InChIKeyWRSOZYJQEUHSCQ-UHFFFAOYSA-N
MW616.05 g/mol
LogP5.90
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea (PubChem CID 68703767) has the molecular formula C28H29ClF3N9O2 and a molecular weight of 616.05 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea
PubChem CID68703767
Molecular FormulaC28H29ClF3N9O2
Molecular Weight616.05 g/mol
Exact Mass615.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea
SMILESCNc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H29ClF3N9O2/c1-17-3-4-19(37-27(42)36-18-5-6-22(29)21(11-18)28(30,31)32)12-23(17)38-26-13-20(15-40-7-9-43-10-8-40)39-41(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,38H,7-10,15H2,1-2H3,(H,33,34,35)(H2,36,37,42)
InChIKeyWRSOZYJQEUHSCQ-UHFFFAOYSA-N
XLogP5.90
TPSA121.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.05
LogP ≤ 55.90
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea (CID 68703767) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea is CNc1cc(-n2nc(CN3CCOCC3)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea?
The InChIKey is WRSOZYJQEUHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N9O2/c1-17-3-4-19(37-27(42)36-18-5-6-22(29)21(11-18)28(30,31)32)12-23(17)38-26-13-20(15-40-7-9-43-10-8-40)39-41(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,38H,7-10,15H2,1-2H3,(H,33,34,35)(H2,36,37,42).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea has a molecular weight of 616.05 g/mol, XLogP of 5.90, 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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]urea is sourced from PubChem (CID 68703767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).