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

C30H33Cl2N7O — CID 20814785

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38)
InChIKeyHIENPNTVAACRGD-UHFFFAOYSA-N
MW578.55 g/mol
LogP6.65
Rot. Bonds11

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

N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide (PubChem CID 20814785) has the molecular formula C30H33Cl2N7O and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide
PubChem CID20814785
Molecular FormulaC30H33Cl2N7O
Molecular Weight578.55 g/mol
Exact Mass577.21
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38)
InChIKeyHIENPNTVAACRGD-UHFFFAOYSA-N
XLogP6.65
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,6-dichlorophenyl)-7-{[3-(1H-imidazol-1-yl)propyl]amino}-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328712
Azole, 20
CID 11517747
N-Cyclohexyl-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetamide
CID 11430521
N-Benzyl-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetamide
CID 11453594
(3,4-Dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10694580
(R)-1-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 46945661
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982
6-(4-Chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
CID 3234121
(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 11525206
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(phenylmethyl)-2-piperidineacetamide
CID 16115341
N-[(4-chlorophenyl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperidineacetamide
CID 16116173
(S)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 44406335

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]-3-cyclohexylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide (CID 20814785) is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide is O=C(NCc1ccc(Cl)cc1)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide?
The InChIKey is HIENPNTVAACRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide has a molecular weight of 578.55 g/mol, XLogP of 6.65, 11 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]-3-cyclohexylpropanamide is sourced from PubChem (CID 20814785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).