3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile

C110H87Cl5N36O — CID 158644291

About 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile

3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile (PubChem CID 158644291) has the molecular formula C110H87Cl5N36O and a molecular weight of 2106.42 g/mol. Its IUPAC name is 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile
• PubChem CID: 158644291
• Molecular Formula: C110H87Cl5N36O
• Molecular Weight: 2106.42 g/mol
• Exact Mass: 2102.63
• IUPAC Name: 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile
• SMILES: C#CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.C=CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.CC#CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.CN1CCC(Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)C1.Cn1ccc(-c2nc(NC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
• InChI: InChI=1S/C23H21ClN8.C23H20ClN7O.C22H16ClN7.C21H16ClN7.C21H14ClN7/c1-31-8-5-16(13-31)27-23-19(12-25)28-21(22(29-23)18-6-9-32(2)30-18)15-10-14-4-3-7-26-20(14)17(24)11-15;1-31-8-4-18(30-31)22-21(15-11-14-3-2-7-26-20(14)17(24)12-15)28-19(13-25)23(29-22)27-16-5-9-32-10-6-16;1-3-4-8-26-22-18(13-24)27-20(21(28-22)17-7-10-30(2)29-17)15-11-14-6-5-9-25-19(14)16(23)12-15;2*1-3-7-25-21-17(12-23)26-19(20(27-21)16-6-9-29(2)28-16)14-10-13-5-4-8-24-18(13)15(22)11-14/h3-4,6-7,9-11,16H,5,8,13H2,1-2H3,(H,27,29);2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,27,29);5-7,9-12H,8H2,1-2H3,(H,26,28);3-6,8-11H,1,7H2,2H3,(H,25,27);1,4-6,8-11H,7H2,2H3,(H,25,27)
• InChIKey: IATSPLUEGRDJKU-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 474.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.42
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile?

The IUPAC name of 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile (CID 158644291) is 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile.

What is the SMILES notation for 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile?

The canonical SMILES for 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile is C#CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.C=CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.CC#CCNc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.CN1CCC(Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)C1.Cn1ccc(-c2nc(NC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.

What is the InChIKey of 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile?

The InChIKey is IATSPLUEGRDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8.C23H20ClN7O.C22H16ClN7.C21H16ClN7.C21H14ClN7/c1-31-8-5-16(13-31)27-23-19(12-25)28-21(22(29-23)18-6-9-32(2)30-18)15-10-14-4-3-7-26-20(14)17(24)11-15;1-31-8-4-18(30-31)22-21(15-11-14-3-2-7-26-20(14)17(24)12-15)28-19(13-25)23(29-22)27-16-5-9-32-10-6-16;1-3-4-8-26-22-18(13-24)27-20(21(28-22)17-7-10-30(2)29-17)15-11-14-6-5-9-25-19(14)16(23)12-15;2*1-3-7-25-21-17(12-23)26-19(20(27-21)16-6-9-29(2)28-16)14-10-13-5-4-8-24-18(13)15(22)11-14/h3-4,6-7,9-11,16H,5,8,13H2,1-2H3,(H,27,29);2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,27,29);5-7,9-12H,8H2,1-2H3,(H,26,28);3-6,8-11H,1,7H2,2H3,(H,25,27);1,4-6,8-11H,7H2,2H3,(H,25,27).

What are the key properties of 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile?

3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile has a molecular weight of 2106.42 g/mol, XLogP of 19.87, 21 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(but-2-ynylamino)-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)amino]pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-enylamino)pyrazine-2-carbonitrile;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(prop-2-ynylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 158644291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).