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

C25H34ClF3N8O — CID 87436193

IUPAC1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCNC(=O)N(Cl)c1cccc(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C25H34ClF3N8O/c1-34(16-10-31-24(38)37(26)20-8-6-7-19(17-20)25(27,28)29)15-9-30-21-18-22(35-11-2-3-12-35)33-23(32-21)36-13-4-5-14-36/h6-8,17-18H,2-5,9-16H2,1H3,(H,31,38)(H,30,32,33)
InChIKeyPVKSBFLWXFSUEI-UHFFFAOYSA-N
MW555.05 g/mol
LogP4.41
Rot. Bonds10

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

1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87436193) has the molecular formula C25H34ClF3N8O and a molecular weight of 555.05 g/mol. Its IUPAC name is 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID87436193
Molecular FormulaC25H34ClF3N8O
Molecular Weight555.05 g/mol
Exact Mass554.25
IUPAC Name1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCNC(=O)N(Cl)c1cccc(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C25H34ClF3N8O/c1-34(16-10-31-24(38)37(26)20-8-6-7-19(17-20)25(27,28)29)15-9-30-21-18-22(35-11-2-3-12-35)33-23(32-21)36-13-4-5-14-36/h6-8,17-18H,2-5,9-16H2,1H3,(H,31,38)(H,30,32,33)
InChIKeyPVKSBFLWXFSUEI-UHFFFAOYSA-N
XLogP4.41
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 87436193) is 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea is CN(CCNC(=O)N(Cl)c1cccc(C(F)(F)F)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PVKSBFLWXFSUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N8O/c1-34(16-10-31-24(38)37(26)20-8-6-7-19(17-20)25(27,28)29)15-9-30-21-18-22(35-11-2-3-12-35)33-23(32-21)36-13-4-5-14-36/h6-8,17-18H,2-5,9-16H2,1H3,(H,31,38)(H,30,32,33).
What are the key properties of 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 555.05 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87436193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).