6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C15H18N4O3S — CID 166865533

IUPAC6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1NC1=Nc2[nH]ccc2C(N)C1
InChIInChI=1S/C15H18N4O3S/c1-22-13-7-9(23(2,20)21)3-4-12(13)18-14-8-11(16)10-5-6-17-15(10)19-14/h3-7,11,17H,8,16H2,1-2H3,(H,18,19)
InChIKeyIQAGXSGXSFIBBJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.97
Rot. Bonds3

About 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 166865533) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID166865533
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1NC1=Nc2[nH]ccc2C(N)C1
InChIInChI=1S/C15H18N4O3S/c1-22-13-7-9(23(2,20)21)3-4-12(13)18-14-8-11(16)10-5-6-17-15(10)19-14/h3-7,11,17H,8,16H2,1-2H3,(H,18,19)
InChIKeyIQAGXSGXSFIBBJ-UHFFFAOYSA-N
XLogP1.97
TPSA109.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 166865533) is 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is COc1cc(S(C)(=O)=O)ccc1NC1=Nc2[nH]ccc2C(N)C1.
What is the InChIKey of 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is IQAGXSGXSFIBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-22-13-7-9(23(2,20)21)3-4-12(13)18-14-8-11(16)10-5-6-17-15(10)19-14/h3-7,11,17H,8,16H2,1-2H3,(H,18,19).
What are the key properties of 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 334.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxy-4-methylsulfonylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 166865533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).