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

C20H15ClN6O2S — CID 86628035

IUPAC2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H15ClN6O2S/c1-12-2-6-15(7-3-12)30(28,29)27-9-8-16-18(24-20(21)25-19(16)27)23-14-5-4-13-11-22-26-17(13)10-14/h2-11H,1H3,(H,22,26)(H,23,24,25)
InChIKeyOHTKFIDGLYAKRI-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.25
Rot. Bonds4

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

2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86628035) has the molecular formula C20H15ClN6O2S and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86628035
Molecular FormulaC20H15ClN6O2S
Molecular Weight438.90 g/mol
Exact Mass438.07
IUPAC Name2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H15ClN6O2S/c1-12-2-6-15(7-3-12)30(28,29)27-9-8-16-18(24-20(21)25-19(16)27)23-14-5-4-13-11-22-26-17(13)10-14/h2-11H,1H3,(H,22,26)(H,23,24,25)
InChIKeyOHTKFIDGLYAKRI-UHFFFAOYSA-N
XLogP4.25
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.25
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)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86628035) is 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OHTKFIDGLYAKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O2S/c1-12-2-6-15(7-3-12)30(28,29)27-9-8-16-18(24-20(21)25-19(16)27)23-14-5-4-13-11-22-26-17(13)10-14/h2-11H,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 438.90 g/mol, XLogP of 4.25, 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)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86628035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).