tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C21H25F2N5O2 — CID 130430976

IUPACtert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(N3CCN(c4ccc(F)cc4F)CC3)c2C1
InChIInChI=1S/C21H25F2N5O2/c1-21(2,3)30-20(29)28-11-15-17(12-28)24-13-25-19(15)27-8-6-26(7-9-27)18-5-4-14(22)10-16(18)23/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyKYHXJXSFSGRJGV-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 130430976) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID130430976
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Nametert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(N3CCN(c4ccc(F)cc4F)CC3)c2C1
InChIInChI=1S/C21H25F2N5O2/c1-21(2,3)30-20(29)28-11-15-17(12-28)24-13-25-19(15)27-8-6-26(7-9-27)18-5-4-14(22)10-16(18)23/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyKYHXJXSFSGRJGV-UHFFFAOYSA-N
XLogP3.33
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 130430976) is tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ncnc(N3CCN(c4ccc(F)cc4F)CC3)c2C1.
What is the InChIKey of tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is KYHXJXSFSGRJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-21(2,3)30-20(29)28-11-15-17(12-28)24-13-25-19(15)27-8-6-26(7-9-27)18-5-4-14(22)10-16(18)23/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 130430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).