tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol

C28H39N7O6 — CID 142498298

IUPACtert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol
SMILESCO.COc1cc(-n2cnc(Nc3nc4c(c(N5CCCC5)n3)CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C27H35N7O5.CH4O/c1-27(2,3)39-26(35)33-13-18-19(14-33)29-25(31-24(18)32-9-7-8-10-32)30-22-15-34(16-28-22)17-11-20(36-4)23(38-6)21(12-17)37-5;1-2/h11-12,15-16H,7-10,13-14H2,1-6H3,(H,29,30,31);2H,1H3
InChIKeyPNRAABWLTKOGOV-UHFFFAOYSA-N
MW569.66 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol

tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol (PubChem CID 142498298) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol
PubChem CID142498298
Molecular FormulaC28H39N7O6
Molecular Weight569.66 g/mol
Exact Mass569.30
IUPAC Nametert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol
SMILESCO.COc1cc(-n2cnc(Nc3nc4c(c(N5CCCC5)n3)CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C27H35N7O5.CH4O/c1-27(2,3)39-26(35)33-13-18-19(14-33)29-25(31-24(18)32-9-7-8-10-32)30-22-15-34(16-28-22)17-11-20(36-4)23(38-6)21(12-17)37-5;1-2/h11-12,15-16H,7-10,13-14H2,1-6H3,(H,29,30,31);2H,1H3
InChIKeyPNRAABWLTKOGOV-UHFFFAOYSA-N
XLogP3.89
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 137363374
tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 142498469
2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175336240
4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175001297
tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167586737
4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 137363237
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363818
tert-butyl 4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 142498131
ethane;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 142498134
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 147070216
acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 167660240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol?
The IUPAC name of tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol (CID 142498298) is tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol.
What is the SMILES notation for tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol?
The canonical SMILES for tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol is CO.COc1cc(-n2cnc(Nc3nc4c(c(N5CCCC5)n3)CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol?
The InChIKey is PNRAABWLTKOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5.CH4O/c1-27(2,3)39-26(35)33-13-18-19(14-33)29-25(31-24(18)32-9-7-8-10-32)30-22-15-34(16-28-22)17-11-20(36-4)23(38-6)21(12-17)37-5;1-2/h11-12,15-16H,7-10,13-14H2,1-6H3,(H,29,30,31);2H,1H3.
What are the key properties of tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol?
tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol has a molecular weight of 569.66 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pyrrolidin-1-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;methanol is sourced from PubChem (CID 142498298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).