5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile

C53H62Cl2N23O4- — CID 159152418

About 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile

5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile (PubChem CID 159152418) has the molecular formula C53H62Cl2N23O4- and a molecular weight of 1157.15 g/mol. Its IUPAC name is 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile
• PubChem CID: 159152418
• Molecular Formula: C53H62Cl2N23O4-
• Molecular Weight: 1157.15 g/mol
• Exact Mass: 1155.48
• IUPAC Name: 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile
• SMILES: COCCCNc1cc(C)c(C#N)c(NCCCOC)n1.COCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(C)c1C#N.Cc1cc(Cl)nc(Cl)c1C#N.N#Cc1cnn(-c2ncccn2)c1N.[2H-]
• InChI: InChI=1S/C23H27N11O2.C15H24N4O2.C8H6N6.C7H4Cl2N2.H/c1-16-18(14-25)20(26-9-5-11-35-2)31-21(27-10-6-12-36-3)19(16)32-33-22-17(13-24)15-30-34(22)23-28-7-4-8-29-23;1-12-10-14(17-6-4-8-20-2)19-15(13(12)11-16)18-7-5-9-21-3;9-4-6-5-13-14(7(6)10)8-11-2-1-3-12-8;1-4-2-6(8)11-7(9)5(4)3-10;/h4,7-8,15H,5-6,9-12H2,1-3H3,(H2,26,27,31);10H,4-9H2,1-3H3,(H2,17,18,19);1-3,5H,10H2;2H,1H3;/q;;;;-1/b33-32+;;;;/i;;;;1+1
• InChIKey: KJLXOOINORADSF-QNLJWXFZSA-N
• XLogP: 8.38
• TPSA: 380.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.15
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile?

The IUPAC name of 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile (CID 159152418) is 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile is COCCCNc1cc(C)c(C#N)c(NCCCOC)n1.COCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(C)c1C#N.Cc1cc(Cl)nc(Cl)c1C#N.N#Cc1cnn(-c2ncccn2)c1N.[2H-].

What is the InChIKey of 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile?

The InChIKey is KJLXOOINORADSF-QNLJWXFZSA-N. The full InChI is InChI=1S/C23H27N11O2.C15H24N4O2.C8H6N6.C7H4Cl2N2.H/c1-16-18(14-25)20(26-9-5-11-35-2)31-21(27-10-6-12-36-3)19(16)32-33-22-17(13-24)15-30-34(22)23-28-7-4-8-29-23;1-12-10-14(17-6-4-8-20-2)19-15(13(12)11-16)18-7-5-9-21-3;9-4-6-5-13-14(7(6)10)8-11-2-1-3-12-8;1-4-2-6(8)11-7(9)5(4)3-10;/h4,7-8,15H,5-6,9-12H2,1-3H3,(H2,26,27,31);10H,4-9H2,1-3H3,(H2,17,18,19);1-3,5H,10H2;2H,1H3;/q;;;;-1/b33-32+;;;;/i;;;;1+1.

What are the key properties of 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile?

5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile has a molecular weight of 1157.15 g/mol, XLogP of 8.38, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-pyrimidin-2-ylpyrazole-4-carbonitrile;2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile;deuteride;2,6-dichloro-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 159152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).