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

C21H17ClN6O2S — CID 86628036

IUPAC2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(C)[nH]nc5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H17ClN6O2S/c1-12-3-6-15(7-4-12)31(29,30)28-10-9-17-19(24-21(22)25-20(17)28)23-14-5-8-16-13(2)26-27-18(16)11-14/h3-11H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyUHWJQSCYGHFTLV-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.56
Rot. Bonds4

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

2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86628036) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86628036
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC Name2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(C)[nH]nc5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H17ClN6O2S/c1-12-3-6-15(7-4-12)31(29,30)28-10-9-17-19(24-21(22)25-20(17)28)23-14-5-8-16-13(2)26-27-18(16)11-14/h3-11H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyUHWJQSCYGHFTLV-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-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86628036) is 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5c(C)[nH]nc5c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UHWJQSCYGHFTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c1-12-3-6-15(7-4-12)31(29,30)28-10-9-17-19(24-21(22)25-20(17)28)23-14-5-8-16-13(2)26-27-18(16)11-14/h3-11H,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-chloro-N-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-(3-methyl-2H-indazol-6-yl)-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-(3-methyl-2H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86628036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).