[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C78H87Cl3N18O13S3 — CID 167604982

IUPAC[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
SMILESCOc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ccn4S(=O)(=O)c4ccc(C)cc4)n3)c2)cc(C)c1C.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(Cl)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(N4CCC[C@H]4CO)c32)cc1.OC[C@@H]1CCCN1
InChIInChI=1S/C30H33N7O4S.C18H19ClN4O3S.C13H9Cl2N3O2S.C12H15N3O3.C5H11NO/c1-19-7-9-24(10-8-19)42(39,40)37-13-11-25-28(37)29(36-12-5-6-22(36)17-38)34-30(32-25)33-27-16-35(18-31-27)23-14-20(2)21(3)26(15-23)41-4;1-12-4-6-14(7-5-12)27(25,26)23-10-8-15-16(23)17(21-18(19)20-15)22-9-2-3-13(22)11-24;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(18)12(14)17-13(15)16-10;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-4-5-2-1-3-6-5/h7-11,13-16,18,22,38H,5-6,12,17H2,1-4H3,(H,32,33,34);4-8,10,13,24H,2-3,9,11H2,1H3;2-7H,1H3;4-7H,13H2,1-3H3;5-7H,1-4H2/t22-;13-;;;5-/m00..0/s1
InChIKeyKGKLHCSGTFSZBD-KULFRYBCSA-N
MW1687.23 g/mol
LogP11.58
Rot. Bonds19

About [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167604982) has the molecular formula C78H87Cl3N18O13S3 and a molecular weight of 1687.23 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
PubChem CID167604982
Molecular FormulaC78H87Cl3N18O13S3
Molecular Weight1687.23 g/mol
Exact Mass1684.49
IUPAC Name[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
SMILESCOc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ccn4S(=O)(=O)c4ccc(C)cc4)n3)c2)cc(C)c1C.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(Cl)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(N4CCC[C@H]4CO)c32)cc1.OC[C@@H]1CCCN1
InChIInChI=1S/C30H33N7O4S.C18H19ClN4O3S.C13H9Cl2N3O2S.C12H15N3O3.C5H11NO/c1-19-7-9-24(10-8-19)42(39,40)37-13-11-25-28(37)29(36-12-5-6-22(36)17-38)34-30(32-25)33-27-16-35(18-31-27)23-14-20(2)21(3)26(15-23)41-4;1-12-4-6-14(7-5-12)27(25,26)23-10-8-15-16(23)17(21-18(19)20-15)22-9-2-3-13(22)11-24;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(18)12(14)17-13(15)16-10;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-4-5-2-1-3-6-5/h7-11,13-16,18,22,38H,5-6,12,17H2,1-4H3,(H,32,33,34);4-8,10,13,24H,2-3,9,11H2,1H3;2-7H,1H3;4-7H,13H2,1-3H3;5-7H,1-4H2/t22-;13-;;;5-/m00..0/s1
InChIKeyKGKLHCSGTFSZBD-KULFRYBCSA-N
XLogP11.58
TPSA384.36 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms115
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001687.23
LogP ≤ 511.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The IUPAC name of [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167604982) is [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The canonical SMILES for [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ccn4S(=O)(=O)c4ccc(C)cc4)n3)c2)cc(C)c1C.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(Cl)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(N4CCC[C@H]4CO)c32)cc1.OC[C@@H]1CCCN1.
What is the InChIKey of [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The InChIKey is KGKLHCSGTFSZBD-KULFRYBCSA-N. The full InChI is InChI=1S/C30H33N7O4S.C18H19ClN4O3S.C13H9Cl2N3O2S.C12H15N3O3.C5H11NO/c1-19-7-9-24(10-8-19)42(39,40)37-13-11-25-28(37)29(36-12-5-6-22(36)17-38)34-30(32-25)33-27-16-35(18-31-27)23-14-20(2)21(3)26(15-23)41-4;1-12-4-6-14(7-5-12)27(25,26)23-10-8-15-16(23)17(21-18(19)20-15)22-9-2-3-13(22)11-24;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(18)12(14)17-13(15)16-10;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-4-5-2-1-3-6-5/h7-11,13-16,18,22,38H,5-6,12,17H2,1-4H3,(H,32,33,34);4-8,10,13,24H,2-3,9,11H2,1H3;2-7H,1H3;4-7H,13H2,1-3H3;5-7H,1-4H2/t22-;13-;;;5-/m00..0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
[(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1687.23 g/mol, XLogP of 11.58, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167604982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).