[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide

C21H23ClN6O3 — CID 164829851

IUPAC[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide
SMILESCCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(Cl)cc4c3OC(C)(C[NH+]=[N-])C4)nc12
InChIInChI=1S/C21H23ClN6O3/c1-4-30-20(29)16-10-25-28-6-5-17(27-19(16)28)26-12(2)15-8-14(22)7-13-9-21(3,11-24-23)31-18(13)15/h5-8,10,12,24H,4,9,11H2,1-3H3,(H,26,27)/t12-,21?/m1/s1
InChIKeyAJWJDCUCWUWWJX-FXADVQPWSA-N
MW442.91 g/mol
LogP2.53
Rot. Bonds7

About [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide

[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide (PubChem CID 164829851) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide.

Molecular Properties

Compound Name[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide
PubChem CID164829851
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide
SMILESCCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(Cl)cc4c3OC(C)(C[NH+]=[N-])C4)nc12
InChIInChI=1S/C21H23ClN6O3/c1-4-30-20(29)16-10-25-28-6-5-17(27-19(16)28)26-12(2)15-8-14(22)7-13-9-21(3,11-24-23)31-18(13)15/h5-8,10,12,24H,4,9,11H2,1-3H3,(H,26,27)/t12-,21?/m1/s1
InChIKeyAJWJDCUCWUWWJX-FXADVQPWSA-N
XLogP2.53
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide with MolForge

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Related Compounds

ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155318854
ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 164829826
5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 155324345
5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 155318751
ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155724477
2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile
CID 155324370
ethyl 5-[[(1R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151641092
ethyl 5-[[(1R)-1-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134220512
2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155324362
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589568
5-[1-(2,5-difluorophenyl)ethylamino]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063341

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide?
The IUPAC name of [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide (CID 164829851) is [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide.
What is the SMILES notation for [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide?
The canonical SMILES for [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide is CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(Cl)cc4c3OC(C)(C[NH+]=[N-])C4)nc12.
What is the InChIKey of [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide?
The InChIKey is AJWJDCUCWUWWJX-FXADVQPWSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-4-30-20(29)16-10-25-28-6-5-17(27-19(16)28)26-12(2)15-8-14(22)7-13-9-21(3,11-24-23)31-18(13)15/h5-8,10,12,24H,4,9,11H2,1-3H3,(H,26,27)/t12-,21?/m1/s1.
What are the key properties of [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide?
[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide has a molecular weight of 442.91 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide is sourced from PubChem (CID 164829851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).