2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C21H17ClN6O2S — CID 86628037

IUPAC2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H17ClN6O2S/c1-12-3-7-16(8-4-12)31(29,30)28-11-13(2)18-19(25-21(22)26-20(18)28)24-15-6-5-14-10-23-27-17(14)9-15/h3-11H,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySDYGMIRICMKRIK-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.56
Rot. Bonds4

About 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86628037) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86628037
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC Name2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H17ClN6O2S/c1-12-3-7-16(8-4-12)31(29,30)28-11-13(2)18-19(25-21(22)26-20(18)28)24-15-6-5-14-10-23-27-17(14)9-15/h3-11H,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySDYGMIRICMKRIK-UHFFFAOYSA-N
XLogP4.56
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86628037) is 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(C)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SDYGMIRICMKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c1-12-3-7-16(8-4-12)31(29,30)28-11-13(2)18-19(25-21(22)26-20(18)28)24-15-6-5-14-10-23-27-17(14)9-15/h3-11H,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 452.93 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-indazol-6-yl)-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86628037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).