N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C30H33F3N8O2 — CID 118705734

IUPACN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H33F3N8O2/c1-20(42)19-36-29-35-7-6-26(38-29)41-9-8-34-27(41)15-21-4-3-5-24(14-21)37-28(43)22-16-23(30(31,32)33)18-25(17-22)40-12-10-39(2)11-13-40/h3-9,14,16-18,20,42H,10-13,15,19H2,1-2H3,(H,37,43)(H,35,36,38)/t20-/m0/s1
InChIKeyLECHLVGRAMORSO-FQEVSTJZSA-N
MW594.64 g/mol
LogP4.07
Rot. Bonds9

About N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 118705734) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID118705734
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H33F3N8O2/c1-20(42)19-36-29-35-7-6-26(38-29)41-9-8-34-27(41)15-21-4-3-5-24(14-21)37-28(43)22-16-23(30(31,32)33)18-25(17-22)40-12-10-39(2)11-13-40/h3-9,14,16-18,20,42H,10-13,15,19H2,1-2H3,(H,37,43)(H,35,36,38)/t20-/m0/s1
InChIKeyLECHLVGRAMORSO-FQEVSTJZSA-N
XLogP4.07
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 118705734) is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is LECHLVGRAMORSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-20(42)19-36-29-35-7-6-26(38-29)41-9-8-34-27(41)15-21-4-3-5-24(14-21)37-28(43)22-16-23(30(31,32)33)18-25(17-22)40-12-10-39(2)11-13-40/h3-9,14,16-18,20,42H,10-13,15,19H2,1-2H3,(H,37,43)(H,35,36,38)/t20-/m0/s1.
What are the key properties of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 594.64 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118705734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).