[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C22H25N7O4S — CID 142498064

IUPAC[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H25N7O4S/c1-31-15-7-14(8-16(32-2)19(15)33-3)28-9-17(23-11-28)25-20-18-21(34-12-24-18)27-22(26-20)29-6-4-5-13(29)10-30/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27)/t13-/m0/s1
InChIKeyJYEMYAJPZOTEEM-ZDUSSCGKSA-N
MW483.55 g/mol
LogP3.00
Rot. Bonds8

About [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498064) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID142498064
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H25N7O4S/c1-31-15-7-14(8-16(32-2)19(15)33-3)28-9-17(23-11-28)25-20-18-21(34-12-24-18)27-22(26-20)29-6-4-5-13(29)10-30/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27)/t13-/m0/s1
InChIKeyJYEMYAJPZOTEEM-ZDUSSCGKSA-N
XLogP3.00
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

7-(thiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44410294
3-{3-[(Thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009264
[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 127043299
7-pyrrolidin-1-yl-N-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 127044518
[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 127044795
(S)-(1-(4-((1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-1H-imidazol-4-yl)amino)thieno[2,3-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498031
2-(2-amino-6-methylsulfanylpurin-9-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 44246602
2-(2-Thiazol-5-yl-benzoimidazol-1-yl)-N-(3,4,5-trimethoxy-phenyl)-acetamide
CID 647834
N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71456636
N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 71460341
(S)-1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 137362638
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363064

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 142498064) is [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4scnc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is JYEMYAJPZOTEEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-31-15-7-14(8-16(32-2)19(15)33-3)28-9-17(23-11-28)25-20-18-21(34-12-24-18)27-22(26-20)29-6-4-5-13(29)10-30/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 483.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).