N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide

C29H31Cl2N7O — CID 20814782

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C1CCCCC1
InChIInChI=1S/C29H31Cl2N7O/c30-23-11-9-20(10-12-23)17-33-28(39)27(22-6-2-1-3-7-22)35-25-16-26(38-14-13-32-19-38)37-29(36-25)34-18-21-5-4-8-24(31)15-21/h4-5,8-16,19,22,27H,1-3,6-7,17-18H2,(H,33,39)(H2,34,35,36,37)
InChIKeyHOSNNAOKESIQGQ-UHFFFAOYSA-N
MW564.52 g/mol
LogP6.26
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide

N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide (PubChem CID 20814782) has the molecular formula C29H31Cl2N7O and a molecular weight of 564.52 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
PubChem CID20814782
Molecular FormulaC29H31Cl2N7O
Molecular Weight564.52 g/mol
Exact Mass563.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C1CCCCC1
InChIInChI=1S/C29H31Cl2N7O/c30-23-11-9-20(10-12-23)17-33-28(39)27(22-6-2-1-3-7-22)35-25-16-26(38-14-13-32-19-38)37-29(36-25)34-18-21-5-4-8-24(31)15-21/h4-5,8-16,19,22,27H,1-3,6-7,17-18H2,(H,33,39)(H2,34,35,36,37)
InChIKeyHOSNNAOKESIQGQ-UHFFFAOYSA-N
XLogP6.26
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide
CID 20814456
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
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-dichlorophenyl)methyl]propanamide
CID 20814435
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
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)-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
(2R)-3-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122362
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide
CID 59122085

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide (CID 20814782) is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide is O=C(NCc1ccc(Cl)cc1)C(Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C1CCCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide?
The InChIKey is HOSNNAOKESIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O/c30-23-11-9-20(10-12-23)17-33-28(39)27(22-6-2-1-3-7-22)35-25-16-26(38-14-13-32-19-38)37-29(36-25)34-18-21-5-4-8-24(31)15-21/h4-5,8-16,19,22,27H,1-3,6-7,17-18H2,(H,33,39)(H2,34,35,36,37).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide has a molecular weight of 564.52 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide is sourced from PubChem (CID 20814782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).