tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

C25H25FN4O4S — CID 90112144

IUPACtert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(CNC(=O)OC(C)(C)C)c(F)c4)ncnc32)cc1
InChIInChI=1S/C25H25FN4O4S/c1-16-5-9-19(10-6-16)35(32,33)30-12-11-20-22(28-15-29-23(20)30)17-7-8-18(21(26)13-17)14-27-24(31)34-25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,31)
InChIKeyVULPGSCTRVMEMO-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 90112144) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID90112144
Molecular FormulaC25H25FN4O4S
Molecular Weight496.56 g/mol
Exact Mass496.16
IUPAC Nametert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(CNC(=O)OC(C)(C)C)c(F)c4)ncnc32)cc1
InChIInChI=1S/C25H25FN4O4S/c1-16-5-9-19(10-6-16)35(32,33)30-12-11-20-22(28-15-29-23(20)30)17-7-8-18(21(26)13-17)14-27-24(31)34-25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,31)
InChIKeyVULPGSCTRVMEMO-UHFFFAOYSA-N
XLogP4.81
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 90112144) is tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(CNC(=O)OC(C)(C)C)c(F)c4)ncnc32)cc1.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is VULPGSCTRVMEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-16-5-9-19(10-6-16)35(32,33)30-12-11-20-22(28-15-29-23(20)30)17-7-8-18(21(26)13-17)14-27-24(31)34-25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 496.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90112144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).