1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride

C25H35Cl2F3N8O — CID 67535779

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride
SMILESCN(CCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.Cl
InChIInChI=1S/C25H34ClF3N8O.ClH/c1-35(15-9-31-24(38)32-18-6-7-20(26)19(16-18)25(27,28)29)14-8-30-21-17-22(36-10-2-3-11-36)34-23(33-21)37-12-4-5-13-37;/h6-7,16-17H,2-5,8-15H2,1H3,(H,30,33,34)(H2,31,32,38);1H
InChIKeyTUMSNJBOLMWUOL-UHFFFAOYSA-N
MW591.51 g/mol
LogP4.94
Rot. Bonds10

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride (PubChem CID 67535779) has the molecular formula C25H35Cl2F3N8O and a molecular weight of 591.51 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride
PubChem CID67535779
Molecular FormulaC25H35Cl2F3N8O
Molecular Weight591.51 g/mol
Exact Mass590.23
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride
SMILESCN(CCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.Cl
InChIInChI=1S/C25H34ClF3N8O.ClH/c1-35(15-9-31-24(38)32-18-6-7-20(26)19(16-18)25(27,28)29)14-8-30-21-17-22(36-10-2-3-11-36)34-23(33-21)37-12-4-5-13-37;/h6-7,16-17H,2-5,8-15H2,1H3,(H,30,33,34)(H2,31,32,38);1H
InChIKeyTUMSNJBOLMWUOL-UHFFFAOYSA-N
XLogP4.94
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride (CID 67535779) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride is CN(CCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride?
The InChIKey is TUMSNJBOLMWUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N8O.ClH/c1-35(15-9-31-24(38)32-18-6-7-20(26)19(16-18)25(27,28)29)14-8-30-21-17-22(36-10-2-3-11-36)34-23(33-21)37-12-4-5-13-37;/h6-7,16-17H,2-5,8-15H2,1H3,(H,30,33,34)(H2,31,32,38);1H.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride has a molecular weight of 591.51 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea;hydrochloride is sourced from PubChem (CID 67535779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).