1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone

C21H19N3O3 — CID 118150147

IUPAC1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone
SMILESCc1ccoc1CNc1cccc(C#Cc2cc(C(=O)CO)cnc2N)c1
InChIInChI=1S/C21H19N3O3/c1-14-7-8-27-20(14)12-23-18-4-2-3-15(9-18)5-6-16-10-17(19(26)13-25)11-24-21(16)22/h2-4,7-11,23,25H,12-13H2,1H3,(H2,22,24)
InChIKeyNAEFEUSWHPIYEM-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.75
Rot. Bonds5

About 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone

1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone (PubChem CID 118150147) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone
PubChem CID118150147
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone
SMILESCc1ccoc1CNc1cccc(C#Cc2cc(C(=O)CO)cnc2N)c1
InChIInChI=1S/C21H19N3O3/c1-14-7-8-27-20(14)12-23-18-4-2-3-15(9-18)5-6-16-10-17(19(26)13-25)11-24-21(16)22/h2-4,7-11,23,25H,12-13H2,1H3,(H2,22,24)
InChIKeyNAEFEUSWHPIYEM-UHFFFAOYSA-N
XLogP2.75
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide
CID 123808078
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate
CID 144862909
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide
CID 118128361
3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
CID 24956711
6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 147285002
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate
CID 87581821
N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
CID 115884754
6-amino-5-[2-(3-formylphenyl)ethynyl]pyridine-3-carboxylic acid
CID 155420261
N-[(3-methylfuran-2-yl)methyl]-3-methylsulfanylaniline
CID 115652470
6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 155085344
6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide
CID 89050722
N-[(3-methylfuran-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 115744001

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone?
The IUPAC name of 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone (CID 118150147) is 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone is Cc1ccoc1CNc1cccc(C#Cc2cc(C(=O)CO)cnc2N)c1.
What is the InChIKey of 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone?
The InChIKey is NAEFEUSWHPIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-7-8-27-20(14)12-23-18-4-2-3-15(9-18)5-6-16-10-17(19(26)13-25)11-24-21(16)22/h2-4,7-11,23,25H,12-13H2,1H3,(H2,22,24).
What are the key properties of 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone?
1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone has a molecular weight of 361.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-5-[2-[3-[(3-methylfuran-2-yl)methylamino]phenyl]ethynyl]-3-pyridinyl]-2-hydroxyethanone is sourced from PubChem (CID 118150147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).