(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide

C31H33ClF3N7O — CID 59122172

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C31H33ClF3N7O/c32-25-11-9-22(10-12-25)18-37-29(43)26(16-21-5-2-1-3-6-21)39-27-17-28(42-14-13-36-20-42)41-30(40-27)38-19-23-7-4-8-24(15-23)31(33,34)35/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,37,43)(H2,38,39,40,41)/t26-/m1/s1
InChIKeyZTICNXNIAATPDL-AREMUKBSSA-N
MW612.10 g/mol
LogP7.01
Rot. Bonds11

About (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide

(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide (PubChem CID 59122172) has the molecular formula C31H33ClF3N7O and a molecular weight of 612.10 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
PubChem CID59122172
Molecular FormulaC31H33ClF3N7O
Molecular Weight612.10 g/mol
Exact Mass611.24
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C31H33ClF3N7O/c32-25-11-9-22(10-12-25)18-37-29(43)26(16-21-5-2-1-3-6-21)39-27-17-28(42-14-13-36-20-42)41-30(40-27)38-19-23-7-4-8-24(15-23)31(33,34)35/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,37,43)(H2,38,39,40,41)/t26-/m1/s1
InChIKeyZTICNXNIAATPDL-AREMUKBSSA-N
XLogP7.01
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.10
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide with MolForge

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Related Compounds

(2R)-3-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122362
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59122142
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
CID 59122122
(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide (CID 59122172) is (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide is O=C(NCc1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide?
The InChIKey is ZTICNXNIAATPDL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33ClF3N7O/c32-25-11-9-22(10-12-25)18-37-29(43)26(16-21-5-2-1-3-6-21)39-27-17-28(42-14-13-36-20-42)41-30(40-27)38-19-23-7-4-8-24(15-23)31(33,34)35/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,37,43)(H2,38,39,40,41)/t26-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide?
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide has a molecular weight of 612.10 g/mol, XLogP of 7.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 59122172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).