2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile

C23H20N6O2S — CID 155478583

IUPAC2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile
SMILESCc1ccncc1-c1cc(N)c2cnc(NS(=O)(=O)Nc3ccc(CC#N)cc3)cc2c1
InChIInChI=1S/C23H20N6O2S/c1-15-7-9-26-13-20(15)17-10-18-12-23(27-14-21(18)22(25)11-17)29-32(30,31)28-19-4-2-16(3-5-19)6-8-24/h2-5,7,9-14,28H,6,25H2,1H3,(H,27,29)
InChIKeyIGGOTUAADLDTPF-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile

2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile (PubChem CID 155478583) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile
PubChem CID155478583
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile
SMILESCc1ccncc1-c1cc(N)c2cnc(NS(=O)(=O)Nc3ccc(CC#N)cc3)cc2c1
InChIInChI=1S/C23H20N6O2S/c1-15-7-9-26-13-20(15)17-10-18-12-23(27-14-21(18)22(25)11-17)29-32(30,31)28-19-4-2-16(3-5-19)6-8-24/h2-5,7,9-14,28H,6,25H2,1H3,(H,27,29)
InChIKeyIGGOTUAADLDTPF-UHFFFAOYSA-N
XLogP4.02
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile (CID 155478583) is 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile is Cc1ccncc1-c1cc(N)c2cnc(NS(=O)(=O)Nc3ccc(CC#N)cc3)cc2c1.
What is the InChIKey of 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile?
The InChIKey is IGGOTUAADLDTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-15-7-9-26-13-20(15)17-10-18-12-23(27-14-21(18)22(25)11-17)29-32(30,31)28-19-4-2-16(3-5-19)6-8-24/h2-5,7,9-14,28H,6,25H2,1H3,(H,27,29).
What are the key properties of 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile?
2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile has a molecular weight of 444.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile is sourced from PubChem (CID 155478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).