tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate

C28H29N3O5S — CID 67207846

IUPACtert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3oc4nc(S(C)(=O)=O)ncc4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H29N3O5S/c1-27(2,3)36-26(32)31-28(15-8-16-28)20-13-11-19(12-14-20)23-22(18-9-6-5-7-10-18)21-17-29-25(37(4,33)34)30-24(21)35-23/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,32)
InChIKeyFGWHMEYYIGOUHN-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate (PubChem CID 67207846) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
PubChem CID67207846
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Nametert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3oc4nc(S(C)(=O)=O)ncc4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H29N3O5S/c1-27(2,3)36-26(32)31-28(15-8-16-28)20-13-11-19(12-14-20)23-22(18-9-6-5-7-10-18)21-17-29-25(37(4,33)34)30-24(21)35-23/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,32)
InChIKeyFGWHMEYYIGOUHN-UHFFFAOYSA-N
XLogP5.86
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate (CID 67207846) is tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3oc4nc(S(C)(=O)=O)ncc4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is FGWHMEYYIGOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-27(2,3)36-26(32)31-28(15-8-16-28)20-13-11-19(12-14-20)23-22(18-9-6-5-7-10-18)21-17-29-25(37(4,33)34)30-24(21)35-23/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 519.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).