1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea

C32H38F3N9O2 — CID 121472250

IUPAC1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3cccc(Cc4nccn4-c4ccnc(NCC(C)O)n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H38F3N9O2/c1-3-42-11-13-43(14-12-42)21-24-15-25(32(33,34)35)19-27(17-24)40-31(46)39-26-6-4-5-23(16-26)18-29-36-9-10-44(29)28-7-8-37-30(41-28)38-20-22(2)45/h4-10,15-17,19,22,45H,3,11-14,18,20-21H2,1-2H3,(H,37,38,41)(H2,39,40,46)
InChIKeyOQSFQQCYKCXJRJ-UHFFFAOYSA-N
MW637.71 g/mol
LogP4.85
Rot. Bonds11

About 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea

1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (PubChem CID 121472250) has the molecular formula C32H38F3N9O2 and a molecular weight of 637.71 g/mol. Its IUPAC name is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
PubChem CID121472250
Molecular FormulaC32H38F3N9O2
Molecular Weight637.71 g/mol
Exact Mass637.31
IUPAC Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3cccc(Cc4nccn4-c4ccnc(NCC(C)O)n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H38F3N9O2/c1-3-42-11-13-43(14-12-42)21-24-15-25(32(33,34)35)19-27(17-24)40-31(46)39-26-6-4-5-23(16-26)18-29-36-9-10-44(29)28-7-8-37-30(41-28)38-20-22(2)45/h4-10,15-17,19,22,45H,3,11-14,18,20-21H2,1-2H3,(H,37,38,41)(H2,39,40,46)
InChIKeyOQSFQQCYKCXJRJ-UHFFFAOYSA-N
XLogP4.85
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (CID 121472250) is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is CCN1CCN(Cc2cc(NC(=O)Nc3cccc(Cc4nccn4-c4ccnc(NCC(C)O)n4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The InChIKey is OQSFQQCYKCXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N9O2/c1-3-42-11-13-43(14-12-42)21-24-15-25(32(33,34)35)19-27(17-24)40-31(46)39-26-6-4-5-23(16-26)18-29-36-9-10-44(29)28-7-8-37-30(41-28)38-20-22(2)45/h4-10,15-17,19,22,45H,3,11-14,18,20-21H2,1-2H3,(H,37,38,41)(H2,39,40,46).
What are the key properties of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea has a molecular weight of 637.71 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is sourced from PubChem (CID 121472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).