5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile

C20H22ClN5O — CID 123641540

IUPAC5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCCC1CN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)CCN1
InChIInChI=1S/C20H22ClN5O/c1-2-15-12-26(8-7-23-15)20-14(11-22)9-17(19(25-20)13-3-4-13)27-16-5-6-24-18(21)10-16/h5-6,9-10,13,15,23H,2-4,7-8,12H2,1H3
InChIKeyFVIQFZCZUVPWQE-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.86
Rot. Bonds5

About 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile

5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 123641540) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID123641540
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCCC1CN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)CCN1
InChIInChI=1S/C20H22ClN5O/c1-2-15-12-26(8-7-23-15)20-14(11-22)9-17(19(25-20)13-3-4-13)27-16-5-6-24-18(21)10-16/h5-6,9-10,13,15,23H,2-4,7-8,12H2,1H3
InChIKeyFVIQFZCZUVPWQE-UHFFFAOYSA-N
XLogP3.86
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288229
tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
CID 90301463
2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 167849231
tert-butyl 4-[3-(aziridin-2-yl)-5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
CID 135292243
5-[(2-chloro-4-pyridinyl)oxy]-2,3-dimethyl-6-(oxan-4-yl)pyridine
CID 154963843
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
CID 59772633
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86728571
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile (CID 123641540) is 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile is CCC1CN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)CCN1.
What is the InChIKey of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is FVIQFZCZUVPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-2-15-12-26(8-7-23-15)20-14(11-22)9-17(19(25-20)13-3-4-13)27-16-5-6-24-18(21)10-16/h5-6,9-10,13,15,23H,2-4,7-8,12H2,1H3.
What are the key properties of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile?
5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 383.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 123641540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).