4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

C58H65Cl3IN18O7S3- — CID 167704199

IUPAC4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4ccsc4n3)c2)cc(C)c1C.Clc1nc(Cl)c2ccsc2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nc2sccc12
InChIInChI=1S/C23H25N7O2S.C13H17IN3O3.C11H11ClN4OS.C6H2Cl2N2S.C5H10N2O/c1-13-9-15(10-18(32-3)14(13)2)29-11-19(25-12-29)26-23-27-21(16-6-8-33-22(16)28-23)30-7-4-5-17(30)20(24)31;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-9(6-3-5-18-10(6)15-11)16-4-1-2-7(16)8(13)17;7-4-3-1-2-11-5(3)10-6(8)9-4;6-5(8)4-2-1-3-7-4/h6,8-12,17H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28);4-5,7-8H,6,15H2,1-3H3;3,5,7H,1-2,4H2,(H2,13,17);1-2H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1
InChIKeyLTWDSKLUTZWXHW-XAEXAHEESA-N
MW1455.74 g/mol
LogP6.08
Rot. Bonds15

About 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167704199) has the molecular formula C58H65Cl3IN18O7S3- and a molecular weight of 1455.74 g/mol. Its IUPAC name is 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
PubChem CID167704199
Molecular FormulaC58H65Cl3IN18O7S3-
Molecular Weight1455.74 g/mol
Exact Mass1453.26
IUPAC Name4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4ccsc4n3)c2)cc(C)c1C.Clc1nc(Cl)c2ccsc2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nc2sccc12
InChIInChI=1S/C23H25N7O2S.C13H17IN3O3.C11H11ClN4OS.C6H2Cl2N2S.C5H10N2O/c1-13-9-15(10-18(32-3)14(13)2)29-11-19(25-12-29)26-23-27-21(16-6-8-33-22(16)28-23)30-7-4-5-17(30)20(24)31;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-9(6-3-5-18-10(6)15-11)16-4-1-2-7(16)8(13)17;7-4-3-1-2-11-5(3)10-6(8)9-4;6-5(8)4-2-1-3-7-4/h6,8-12,17H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28);4-5,7-8H,6,15H2,1-3H3;3,5,7H,1-2,4H2,(H2,13,17);1-2H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1
InChIKeyLTWDSKLUTZWXHW-XAEXAHEESA-N
XLogP6.08
TPSA335.73 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.74
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The IUPAC name of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (CID 167704199) is 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is COc1cc(-n2cnc(C[I-]N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4ccsc4n3)c2)cc(C)c1C.Clc1nc(Cl)c2ccsc2n1.NC(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1c1nc(Cl)nc2sccc12.
What is the InChIKey of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The InChIKey is LTWDSKLUTZWXHW-XAEXAHEESA-N. The full InChI is InChI=1S/C23H25N7O2S.C13H17IN3O3.C11H11ClN4OS.C6H2Cl2N2S.C5H10N2O/c1-13-9-15(10-18(32-3)14(13)2)29-11-19(25-12-29)26-23-27-21(16-6-8-33-22(16)28-23)30-7-4-5-17(30)20(24)31;1-18-11-4-10(5-12(19-2)13(11)20-3)17-7-9(6-14-15)16-8-17;12-11-14-9(6-3-5-18-10(6)15-11)16-4-1-2-7(16)8(13)17;7-4-3-1-2-11-5(3)10-6(8)9-4;6-5(8)4-2-1-3-7-4/h6,8-12,17H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28);4-5,7-8H,6,15H2,1-3H3;3,5,7H,1-2,4H2,(H2,13,17);1-2H;4,7H,1-3H2,(H2,6,8)/q;-1;;;/t17-;;7-;;4-/m0.0.0/s1.
What are the key properties of 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1455.74 g/mol, XLogP of 6.08, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminoiodanuidylmethyl)-1-(3,4,5-trimethoxyphenyl)imidazole;(2S)-1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;2,4-dichlorothieno[2,3-d]pyrimidine;(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167704199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).