tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C20H21FN4O3 — CID 59394623

IUPACtert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1cc2c(F)c(Oc3ncnc4c3CN(C(=O)OC(C)(C)C)C4)ccc2[nH]1
InChIInChI=1S/C20H21FN4O3/c1-11-7-12-14(24-11)5-6-16(17(12)21)27-18-13-8-25(9-15(13)22-10-23-18)19(26)28-20(2,3)4/h5-7,10,24H,8-9H2,1-4H3
InChIKeyVSMORZWSNSAKQE-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59394623) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID59394623
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Nametert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1cc2c(F)c(Oc3ncnc4c3CN(C(=O)OC(C)(C)C)C4)ccc2[nH]1
InChIInChI=1S/C20H21FN4O3/c1-11-7-12-14(24-11)5-6-16(17(12)21)27-18-13-8-25(9-15(13)22-10-23-18)19(26)28-20(2,3)4/h5-7,10,24H,8-9H2,1-4H3
InChIKeyVSMORZWSNSAKQE-UHFFFAOYSA-N
XLogP4.45
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629416
ethane;1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-one
CID 143359433
tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 159094385
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-hydroxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 151563575
(3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
CID 122520882
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 122520888
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]acetamide
CID 132970429
ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
CID 122520913
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide
CID 134573352
tert-butyl-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-dimethylsilane
CID 125481651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 59394623) is tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1cc2c(F)c(Oc3ncnc4c3CN(C(=O)OC(C)(C)C)C4)ccc2[nH]1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is VSMORZWSNSAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-11-7-12-14(24-11)5-6-16(17(12)21)27-18-13-8-25(9-15(13)22-10-23-18)19(26)28-20(2,3)4/h5-7,10,24H,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59394623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).