3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide

C25H25N5O3S — CID 155515949

IUPAC3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
SMILESNc1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)cn1
InChIInChI=1S/C25H25N5O3S/c26-24-10-9-20(17-29-24)19-7-4-18(5-8-19)6-11-25(31)28-14-15-30-34(32,33)23-3-1-2-21-16-27-13-12-22(21)23/h1-5,7-10,12-13,16-17,30H,6,11,14-15H2,(H2,26,29)(H,28,31)
InChIKeyHZBOLJUTBMTYPF-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.91
Rot. Bonds9

About 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide

3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide (PubChem CID 155515949) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
PubChem CID155515949
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
SMILESNc1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)cn1
InChIInChI=1S/C25H25N5O3S/c26-24-10-9-20(17-29-24)19-7-4-18(5-8-19)6-11-25(31)28-14-15-30-34(32,33)23-3-1-2-21-16-27-13-12-22(21)23/h1-5,7-10,12-13,16-17,30H,6,11,14-15H2,(H2,26,29)(H,28,31)
InChIKeyHZBOLJUTBMTYPF-UHFFFAOYSA-N
XLogP2.91
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]-6-{[2-(isoquinoline-5-sulfonamido)ethyl]amino}hexanamide
CID 16121514
Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924
Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-(4-Fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CID 138105930
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
US8569313, Inhibitor 14
CID 59603780
N-(isoquinolin-1-yl)-4-methyl-3-(piperidin-1-ylsulfonyl)benzamide
CID 44446802
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 10323469
3-[(S)-3-(1-Amino-isoquinoline-6-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883539
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 44304949
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 44304983
N-((R)-6-((tert-butylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((S)-1-(isoquinolin-5-ylsulfonyl)piperidin-2-yl)acetamide
CID 44410254

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The IUPAC name of 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide (CID 155515949) is 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide is Nc1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)cn1.
What is the InChIKey of 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The InChIKey is HZBOLJUTBMTYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-24-10-9-20(17-29-24)19-7-4-18(5-8-19)6-11-25(31)28-14-15-30-34(32,33)23-3-1-2-21-16-27-13-12-22(21)23/h1-5,7-10,12-13,16-17,30H,6,11,14-15H2,(H2,26,29)(H,28,31).
What are the key properties of 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide is sourced from PubChem (CID 155515949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).