1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H22F3N7O2 — CID 46881716

IUPAC1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H22F3N7O2/c1-15(35)14-30-22-29-10-9-20(33-22)34-12-11-28-21(34)16-5-7-18(8-6-16)31-23(36)32-19-4-2-3-17(13-19)24(25,26)27/h2-13,15,35H,14H2,1H3,(H,29,30,33)(H2,31,32,36)/t15-/m0/s1
InChIKeyPZBQPPNINQYXCI-HNNXBMFYSA-N
MW497.48 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46881716) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46881716
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H22F3N7O2/c1-15(35)14-30-22-29-10-9-20(33-22)34-12-11-28-21(34)16-5-7-18(8-6-16)31-23(36)32-19-4-2-3-17(13-19)24(25,26)27/h2-13,15,35H,14H2,1H3,(H,29,30,33)(H2,31,32,36)/t15-/m0/s1
InChIKeyPZBQPPNINQYXCI-HNNXBMFYSA-N
XLogP4.78
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46881716) is 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PZBQPPNINQYXCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-15(35)14-30-22-29-10-9-20(33-22)34-12-11-28-21(34)16-5-7-18(8-6-16)31-23(36)32-19-4-2-3-17(13-19)24(25,26)27/h2-13,15,35H,14H2,1H3,(H,29,30,33)(H2,31,32,36)/t15-/m0/s1.
What are the key properties of 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 497.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46881716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).