N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide

C30H31Cl2N7O2 — CID 59122100

IUPACN-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(Cl)cc2Cl)cc(-n2ccnc2)n1)c1ccccc1
InChIInChI=1S/C30H31Cl2N7O2/c31-23-12-11-22(24(32)16-23)18-34-29(41)25(15-20-7-3-1-4-8-20)35-26-17-27(39-14-13-33-19-39)37-30(36-26)38-28(40)21-9-5-2-6-10-21/h2,5-6,9-14,16-17,19-20,25H,1,3-4,7-8,15,18H2,(H,34,41)(H2,35,36,37,38,40)/t25-/m1/s1
InChIKeyKQMRVRRYYCGVJN-RUZDIDTESA-N
MW592.53 g/mol
LogP6.29
Rot. Bonds10

About N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide

N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide (PubChem CID 59122100) has the molecular formula C30H31Cl2N7O2 and a molecular weight of 592.53 g/mol. Its IUPAC name is N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
PubChem CID59122100
Molecular FormulaC30H31Cl2N7O2
Molecular Weight592.53 g/mol
Exact Mass591.19
IUPAC NameN-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(Cl)cc2Cl)cc(-n2ccnc2)n1)c1ccccc1
InChIInChI=1S/C30H31Cl2N7O2/c31-23-12-11-22(24(32)16-23)18-34-29(41)25(15-20-7-3-1-4-8-20)35-26-17-27(39-14-13-33-19-39)37-30(36-26)38-28(40)21-9-5-2-6-10-21/h2,5-6,9-14,16-17,19-20,25H,1,3-4,7-8,15,18H2,(H,34,41)(H2,35,36,37,38,40)/t25-/m1/s1
InChIKeyKQMRVRRYYCGVJN-RUZDIDTESA-N
XLogP6.29
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide with MolForge

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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
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
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
(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide
CID 20814652
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
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
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
(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]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814532
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide?
The IUPAC name of N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide (CID 59122100) is N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide?
The canonical SMILES for N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide is O=C(Nc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(Cl)cc2Cl)cc(-n2ccnc2)n1)c1ccccc1.
What is the InChIKey of N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide?
The InChIKey is KQMRVRRYYCGVJN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31Cl2N7O2/c31-23-12-11-22(24(32)16-23)18-34-29(41)25(15-20-7-3-1-4-8-20)35-26-17-27(39-14-13-33-19-39)37-30(36-26)38-28(40)21-9-5-2-6-10-21/h2,5-6,9-14,16-17,19-20,25H,1,3-4,7-8,15,18H2,(H,34,41)(H2,35,36,37,38,40)/t25-/m1/s1.
What are the key properties of N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide?
N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide has a molecular weight of 592.53 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide is sourced from PubChem (CID 59122100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).