4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H16N6O2S2 — CID 52942014

IUPAC4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N6O2S2/c22-19-18-17(14-4-2-1-3-5-14)12-27(20(18)25-13-24-19)15-6-8-16(9-7-15)31(28,29)26-21-23-10-11-30-21/h1-13H,(H,23,26)(H2,22,24,25)
InChIKeyIAURCSKXNCKZCP-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.93
Rot. Bonds5

About 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 52942014) has the molecular formula C21H16N6O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID52942014
Molecular FormulaC21H16N6O2S2
Molecular Weight448.53 g/mol
Exact Mass448.08
IUPAC Name4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N6O2S2/c22-19-18-17(14-4-2-1-3-5-14)12-27(20(18)25-13-24-19)15-6-8-16(9-7-15)31(28,29)26-21-23-10-11-30-21/h1-13H,(H,23,26)(H2,22,24,25)
InChIKeyIAURCSKXNCKZCP-UHFFFAOYSA-N
XLogP3.93
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 52942014) is 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IAURCSKXNCKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S2/c22-19-18-17(14-4-2-1-3-5-14)12-27(20(18)25-13-24-19)15-6-8-16(9-7-15)31(28,29)26-21-23-10-11-30-21/h1-13H,(H,23,26)(H2,22,24,25).
What are the key properties of 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 52942014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).