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

C19H21FN4O3 — CID 71181396

IUPACtert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(c3F)CCN4)c2C1
InChIInChI=1S/C19H21FN4O3/c1-19(2,3)27-18(25)24-8-12-14(9-24)22-10-23-17(12)26-15-5-4-13-11(16(15)20)6-7-21-13/h4-5,10,21H,6-9H2,1-3H3
InChIKeyJWRUSBDCEMXUQQ-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.63
Rot. Bonds2

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

tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 71181396) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID71181396
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Nametert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(c3F)CCN4)c2C1
InChIInChI=1S/C19H21FN4O3/c1-19(2,3)27-18(25)24-8-12-14(9-24)22-10-23-17(12)26-15-5-4-13-11(16(15)20)6-7-21-13/h4-5,10,21H,6-9H2,1-3H3
InChIKeyJWRUSBDCEMXUQQ-UHFFFAOYSA-N
XLogP3.63
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 71181396) is tert-butyl 4-[(4-fluoro-2,3-dihydro-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-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(c3F)CCN4)c2C1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JWRUSBDCEMXUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-19(2,3)27-18(25)24-8-12-14(9-24)22-10-23-17(12)26-15-5-4-13-11(16(15)20)6-7-21-13/h4-5,10,21H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)oxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 71181396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).