1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C21H25N5O2 — CID 22563384

IUPAC1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cccc(-c2cccc(NCCNCC(=O)N3CCCC3C#N)n2)c1
InChIInChI=1S/C21H25N5O2/c1-28-18-7-2-5-16(13-18)19-8-3-9-20(25-19)24-11-10-23-15-21(27)26-12-4-6-17(26)14-22/h2-3,5,7-9,13,17,23H,4,6,10-12,15H2,1H3,(H,24,25)
InChIKeyYSJNARLKNAZFDL-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds8

About 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 22563384) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID22563384
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cccc(-c2cccc(NCCNCC(=O)N3CCCC3C#N)n2)c1
InChIInChI=1S/C21H25N5O2/c1-28-18-7-2-5-16(13-18)19-8-3-9-20(25-19)24-11-10-23-15-21(27)26-12-4-6-17(26)14-22/h2-3,5,7-9,13,17,23H,4,6,10-12,15H2,1H3,(H,24,25)
InChIKeyYSJNARLKNAZFDL-UHFFFAOYSA-N
XLogP2.27
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563300
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 91053561
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763120
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 66777341
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
cyclobutyl-[(3R)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 95809673

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 22563384) is 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is COc1cccc(-c2cccc(NCCNCC(=O)N3CCCC3C#N)n2)c1.
What is the InChIKey of 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YSJNARLKNAZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-18-7-2-5-16(13-18)19-8-3-9-20(25-19)24-11-10-23-15-21(27)26-12-4-6-17(26)14-22/h2-3,5,7-9,13,17,23H,4,6,10-12,15H2,1H3,(H,24,25).
What are the key properties of 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 22563384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).