4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide

C27H27FN4O3S — CID 90114441

IUPAC4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESCC1(C)C=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncnc3[nH]2)CC(C)(C)O1
InChIInChI=1S/C27H27FN4O3S/c1-26(2)14-18(15-27(3,4)35-26)23-13-22-24(29-16-30-25(22)31-23)17-5-9-20(10-6-17)32-36(33,34)21-11-7-19(28)8-12-21/h5-14,16,32H,15H2,1-4H3,(H,29,30,31)
InChIKeyGHBPTZONLMYJLZ-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.93
Rot. Bonds5

About 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (PubChem CID 90114441) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
PubChem CID90114441
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESCC1(C)C=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncnc3[nH]2)CC(C)(C)O1
InChIInChI=1S/C27H27FN4O3S/c1-26(2)14-18(15-27(3,4)35-26)23-13-22-24(29-16-30-25(22)31-23)17-5-9-20(10-6-17)32-36(33,34)21-11-7-19(28)8-12-21/h5-14,16,32H,15H2,1-4H3,(H,29,30,31)
InChIKeyGHBPTZONLMYJLZ-UHFFFAOYSA-N
XLogP5.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (CID 90114441) is 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is CC1(C)C=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncnc3[nH]2)CC(C)(C)O1.
What is the InChIKey of 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is GHBPTZONLMYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-26(2)14-18(15-27(3,4)35-26)23-13-22-24(29-16-30-25(22)31-23)17-5-9-20(10-6-17)32-36(33,34)21-11-7-19(28)8-12-21/h5-14,16,32H,15H2,1-4H3,(H,29,30,31).
What are the key properties of 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 506.60 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90114441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).