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

C23H27ClN6O5 — CID 142498469

IUPACtert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C23H27ClN6O5/c1-23(2,3)35-22(31)29-9-14-15(10-29)26-21(24)28-20(14)27-18-11-30(12-25-18)13-7-16(32-4)19(34-6)17(8-13)33-5/h7-8,11-12H,9-10H2,1-6H3,(H,26,27,28)
InChIKeyFIHVTVNBRGDXPM-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.34
Rot. Bonds6

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

tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 142498469) has the molecular formula C23H27ClN6O5 and a molecular weight of 502.96 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID142498469
Molecular FormulaC23H27ClN6O5
Molecular Weight502.96 g/mol
Exact Mass502.17
IUPAC Nametert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C23H27ClN6O5/c1-23(2,3)35-22(31)29-9-14-15(10-29)26-21(24)28-20(14)27-18-11-30(12-25-18)13-7-16(32-4)19(34-6)17(8-13)33-5/h7-8,11-12H,9-10H2,1-6H3,(H,26,27,28)
InChIKeyFIHVTVNBRGDXPM-UHFFFAOYSA-N
XLogP4.34
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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-[(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
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
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
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
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
2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 167569773
1-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pentan-1-ol
CID 142498700
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166476469
[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 142498501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is FIHVTVNBRGDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O5/c1-23(2,3)35-22(31)29-9-14-15(10-29)26-21(24)28-20(14)27-18-11-30(12-25-18)13-7-16(32-4)19(34-6)17(8-13)33-5/h7-8,11-12H,9-10H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 502.96 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 142498469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).