(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide

C29H31Cl2N7O3S — CID 59122122

IUPAC(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C29H31Cl2N7O3S/c30-22-9-11-24(12-10-22)42(40,41)37-28(39)25(16-20-5-2-1-3-6-20)34-26-17-27(38-14-13-32-19-38)36-29(35-26)33-18-21-7-4-8-23(31)15-21/h4,7-15,17,19-20,25H,1-3,5-6,16,18H2,(H,37,39)(H2,33,34,35,36)/t25-/m1/s1
InChIKeyRSWWFYWKQNSXFX-RUZDIDTESA-N
MW628.59 g/mol
LogP5.84
Rot. Bonds11

About (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide (PubChem CID 59122122) has the molecular formula C29H31Cl2N7O3S and a molecular weight of 628.59 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
PubChem CID59122122
Molecular FormulaC29H31Cl2N7O3S
Molecular Weight628.59 g/mol
Exact Mass627.16
IUPAC Name(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C29H31Cl2N7O3S/c30-22-9-11-24(12-10-22)42(40,41)37-28(39)25(16-20-5-2-1-3-6-20)34-26-17-27(38-14-13-32-19-38)36-29(35-26)33-18-21-7-4-8-23(31)15-21/h4,7-15,17,19-20,25H,1-3,5-6,16,18H2,(H,37,39)(H2,33,34,35,36)/t25-/m1/s1
InChIKeyRSWWFYWKQNSXFX-RUZDIDTESA-N
XLogP5.84
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.59
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
(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-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
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-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
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
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
2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine
CID 20814753
(2R)-3-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122362

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide (CID 59122122) is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide is O=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide?
The InChIKey is RSWWFYWKQNSXFX-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31Cl2N7O3S/c30-22-9-11-24(12-10-22)42(40,41)37-28(39)25(16-20-5-2-1-3-6-20)34-26-17-27(38-14-13-32-19-38)36-29(35-26)33-18-21-7-4-8-23(31)15-21/h4,7-15,17,19-20,25H,1-3,5-6,16,18H2,(H,37,39)(H2,33,34,35,36)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide?
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide has a molecular weight of 628.59 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide is sourced from PubChem (CID 59122122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).