1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone

C22H21N5O2 — CID 170627442

IUPAC1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone
SMILESCNc1ncc(C#Cc2ccc(OC3CN(C(C)=O)C3)cc2)c2cc(N)ncc12
InChIInChI=1S/C22H21N5O2/c1-14(28)27-12-18(13-27)29-17-7-4-15(5-8-17)3-6-16-10-26-22(24-2)20-11-25-21(23)9-19(16)20/h4-5,7-11,18H,12-13H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyITRDJPUKZOFEDB-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.26
Rot. Bonds3

About 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone

1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone (PubChem CID 170627442) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone
PubChem CID170627442
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone
SMILESCNc1ncc(C#Cc2ccc(OC3CN(C(C)=O)C3)cc2)c2cc(N)ncc12
InChIInChI=1S/C22H21N5O2/c1-14(28)27-12-18(13-27)29-17-7-4-15(5-8-17)3-6-16-10-26-22(24-2)20-11-25-21(23)9-19(16)20/h4-5,7-11,18H,12-13H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyITRDJPUKZOFEDB-UHFFFAOYSA-N
XLogP2.26
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone with MolForge

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Related Compounds

3-{5-[3-(2-Methoxy-ethoxy)-phenyl]-pyridin-2-yloxy}-azetidine-1-carboxylic acid pyrimidin-4-ylamide
CID 44218746
1-[4-[2-(1-quinolin-2-ylazetidin-3-yl)oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 54670207
N-[(1S)-1-[4-[1-(5-phenyl-2-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643308
N-[(1S)-1-[4-[1-[4-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643313
N-[(1S)-1-[4-[1-[5-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643412
N-[(1S)-1-[4-[1-(5-ethoxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643574
N-[(1S)-1-[4-[1-(5-propoxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643575
N-[(1S)-1-[4-(1-quinoxalin-2-ylazetidin-3-yl)oxyphenyl]ethyl]acetamide
CID 89643594
N-[(1S)-1-[4-[1-[2-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643604
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[2-(dimethylamino)-3-pyridinyl]oxy]acetamide
CID 90328810
N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668697
5-[(4-{2-[methyl(2-pyridinyl)amino]ethoxy}phenyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3719725

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone (CID 170627442) is 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone is CNc1ncc(C#Cc2ccc(OC3CN(C(C)=O)C3)cc2)c2cc(N)ncc12.
What is the InChIKey of 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone?
The InChIKey is ITRDJPUKZOFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14(28)27-12-18(13-27)29-17-7-4-15(5-8-17)3-6-16-10-26-22(24-2)20-11-25-21(23)9-19(16)20/h4-5,7-11,18H,12-13H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone?
1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 170627442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).