1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C17H16F3N7O — CID 30868250

IUPAC1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCNc1cc(-n2cccn2)ncn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)12-3-1-4-13(9-12)26-16(28)22-7-6-21-14-10-15(24-11-23-14)27-8-2-5-25-27/h1-5,8-11H,6-7H2,(H,21,23,24)(H2,22,26,28)
InChIKeyKRTVPMKYCPEGRE-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.91
Rot. Bonds6

About 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 30868250) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID30868250
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCNc1cc(-n2cccn2)ncn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)12-3-1-4-13(9-12)26-16(28)22-7-6-21-14-10-15(24-11-23-14)27-8-2-5-25-27/h1-5,8-11H,6-7H2,(H,21,23,24)(H2,22,26,28)
InChIKeyKRTVPMKYCPEGRE-UHFFFAOYSA-N
XLogP2.91
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 50947025
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56699143
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90572246
1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328270
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42111656
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121072683
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
1-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 56919560
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
2,5-dimethyl-N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699439

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 30868250) is 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCNc1cc(-n2cccn2)ncn1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KRTVPMKYCPEGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c18-17(19,20)12-3-1-4-13(9-12)26-16(28)22-7-6-21-14-10-15(24-11-23-14)27-8-2-5-25-27/h1-5,8-11H,6-7H2,(H,21,23,24)(H2,22,26,28).
What are the key properties of 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 391.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 30868250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).