6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine

C20H15N5O2S — CID 163580369

IUPAC6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)cn(-c3ccccc3)c2n1
InChIInChI=1S/C20H15N5O2S/c1-13-11-22-20(28(3,26)27)24-18(13)16-12-25(14-7-5-4-6-8-14)19-15(16)9-10-17(21-2)23-19/h4-12H,1,3H3
InChIKeyOKUNZLVSQKVTKA-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.75
Rot. Bonds3

About 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine

6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine (PubChem CID 163580369) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine
PubChem CID163580369
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)cn(-c3ccccc3)c2n1
InChIInChI=1S/C20H15N5O2S/c1-13-11-22-20(28(3,26)27)24-18(13)16-12-25(14-7-5-4-6-8-14)19-15(16)9-10-17(21-2)23-19/h4-12H,1,3H3
InChIKeyOKUNZLVSQKVTKA-UHFFFAOYSA-N
XLogP3.75
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine (CID 163580369) is 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine is [C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)cn(-c3ccccc3)c2n1.
What is the InChIKey of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is OKUNZLVSQKVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-13-11-22-20(28(3,26)27)24-18(13)16-12-25(14-7-5-4-6-8-14)19-15(16)9-10-17(21-2)23-19/h4-12H,1,3H3.
What are the key properties of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine?
6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 389.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163580369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).