2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

C48H63ClN18O8 — CID 167534022

IUPAC2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESC.C.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ncn4C)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ncn4C)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C23H27N9O4.C18H18ClN7O3.C5H10N2O.2CH4/c1-30-11-26-18-21(28-23(29-22(18)30)32-7-5-6-14(32)20(24)33)27-17-10-31(12-25-17)13-8-15(34-2)19(36-4)16(9-13)35-3;1-25-8-21-14-16(23-18(19)24-17(14)25)22-13-7-26(9-20-13)10-5-11(27-2)15(29-4)12(6-10)28-3;6-5(8)4-2-1-3-7-4;;/h8-12,14H,5-7H2,1-4H3,(H2,24,33)(H,27,28,29);5-9H,1-4H3,(H,22,23,24);4,7H,1-3H2,(H2,6,8);2*1H4/t14-;;4-;;/m0.0../s1
InChIKeyAIMDRUSLIGSRGT-QNJDKBOHSA-N
MW1055.60 g/mol
LogP5.24
Rot. Bonds15

About 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167534022) has the molecular formula C48H63ClN18O8 and a molecular weight of 1055.60 g/mol. Its IUPAC name is 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
PubChem CID167534022
Molecular FormulaC48H63ClN18O8
Molecular Weight1055.60 g/mol
Exact Mass1054.48
IUPAC Name2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
SMILESC.C.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ncn4C)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ncn4C)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C23H27N9O4.C18H18ClN7O3.C5H10N2O.2CH4/c1-30-11-26-18-21(28-23(29-22(18)30)32-7-5-6-14(32)20(24)33)27-17-10-31(12-25-17)13-8-15(34-2)19(36-4)16(9-13)35-3;1-25-8-21-14-16(23-18(19)24-17(14)25)22-13-7-26(9-20-13)10-5-11(27-2)15(29-4)12(6-10)28-3;6-5(8)4-2-1-3-7-4;;/h8-12,14H,5-7H2,1-4H3,(H2,24,33)(H,27,28,29);5-9H,1-4H3,(H,22,23,24);4,7H,1-3H2,(H2,6,8);2*1H4/t14-;;4-;;/m0.0../s1
InChIKeyAIMDRUSLIGSRGT-QNJDKBOHSA-N
XLogP5.24
TPSA303.73 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.60
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(R)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-2-carboxamide
CID 137363068
(R)-1-(7-(piperidin-1-ylmethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-2-carboxamide
CID 137363409
(S)-1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 137363456
(S)-1-(5-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thiazolo[5,4-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 137363472
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrido[3,4-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137363504
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrido[2,3-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137363608
(S)-1-(1-methyl-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrrolidine-2-carboxamide
CID 137363627
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137363631
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137363632
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrido[3,2-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137363810
(R)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 142497921
(S)-1-(6-(piperidin-1-ylmethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)furo[3,2-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 142497936

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The IUPAC name of 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (CID 167534022) is 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The canonical SMILES for 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is C.C.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ncn4C)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ncn4C)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
The InChIKey is AIMDRUSLIGSRGT-QNJDKBOHSA-N. The full InChI is InChI=1S/C23H27N9O4.C18H18ClN7O3.C5H10N2O.2CH4/c1-30-11-26-18-21(28-23(29-22(18)30)32-7-5-6-14(32)20(24)33)27-17-10-31(12-25-17)13-8-15(34-2)19(36-4)16(9-13)35-3;1-25-8-21-14-16(23-18(19)24-17(14)25)22-13-7-26(9-20-13)10-5-11(27-2)15(29-4)12(6-10)28-3;6-5(8)4-2-1-3-7-4;;/h8-12,14H,5-7H2,1-4H3,(H2,24,33)(H,27,28,29);5-9H,1-4H3,(H,22,23,24);4,7H,1-3H2,(H2,6,8);2*1H4/t14-;;4-;;/m0.0../s1.
What are the key properties of 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?
2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1055.60 g/mol, XLogP of 5.24, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]purin-6-amine;methane;(2S)-1-[9-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]purin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167534022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).