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

C28H31Cl2N7O — CID 59122085

IUPAC2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide
SMILESCC(C)C[C@H](CNC(=O)Cc1ccc(Cl)cc1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C28H31Cl2N7O/c1-19(2)12-24(17-32-27(38)14-20-6-8-22(29)9-7-20)34-25-15-26(37-11-10-31-18-37)36-28(35-25)33-16-21-4-3-5-23(30)13-21/h3-11,13,15,18-19,24H,12,14,16-17H2,1-2H3,(H,32,38)(H2,33,34,35,36)/t24-/m1/s1
InChIKeyIYNRTWOUCGWVPJ-XMMPIXPASA-N
MW552.51 g/mol
LogP5.77
Rot. Bonds12

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

2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide (PubChem CID 59122085) has the molecular formula C28H31Cl2N7O and a molecular weight of 552.51 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide
PubChem CID59122085
Molecular FormulaC28H31Cl2N7O
Molecular Weight552.51 g/mol
Exact Mass551.20
IUPAC Name2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide
SMILESCC(C)C[C@H](CNC(=O)Cc1ccc(Cl)cc1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C28H31Cl2N7O/c1-19(2)12-24(17-32-27(38)14-20-6-8-22(29)9-7-20)34-25-15-26(37-11-10-31-18-37)36-28(35-25)33-16-21-4-3-5-23(30)13-21/h3-11,13,15,18-19,24H,12,14,16-17H2,1-2H3,(H,32,38)(H2,33,34,35,36)/t24-/m1/s1
InChIKeyIYNRTWOUCGWVPJ-XMMPIXPASA-N
XLogP5.77
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
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-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-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-thiophen-2-ylbut-3-enamide
CID 142040052
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]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
CID 59122122
tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 20814863
(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide (CID 59122085) is 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide is CC(C)C[C@H](CNC(=O)Cc1ccc(Cl)cc1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide?
The InChIKey is IYNRTWOUCGWVPJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31Cl2N7O/c1-19(2)12-24(17-32-27(38)14-20-6-8-22(29)9-7-20)34-25-15-26(37-11-10-31-18-37)36-28(35-25)33-16-21-4-3-5-23(30)13-21/h3-11,13,15,18-19,24H,12,14,16-17H2,1-2H3,(H,32,38)(H2,33,34,35,36)/t24-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide?
2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide has a molecular weight of 552.51 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide is sourced from PubChem (CID 59122085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).