2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine

C32H39N9O5Pt+2 — CID 172880373

About 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 172880373) has the molecular formula C32H39N9O5Pt+2 and a molecular weight of 824.80 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
• PubChem CID: 172880373
• Molecular Formula: C32H39N9O5Pt+2
• Molecular Weight: 824.80 g/mol
• Exact Mass: 824.27
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
• SMILES: CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.N[C@@H]1CCCC[C@H]1N.O=C([O-])C(=O)[O-].[Pt+4]
• InChI: InChI=1S/C24H25N7O.C6H14N2.C2H2O4.Pt/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32);5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+4/p-2/t;5-,6-;;/m.1../s1
• InChIKey: BJJKIHIEIDWOFT-KNCYCSARSA-L
• XLogP: -0.27
• TPSA: 211.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.80
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine (CID 172880373) is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine is CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.N[C@@H]1CCCC[C@H]1N.O=C([O-])C(=O)[O-].[Pt+4].

What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The InChIKey is BJJKIHIEIDWOFT-KNCYCSARSA-L. The full InChI is InChI=1S/C24H25N7O.C6H14N2.C2H2O4.Pt/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32);5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+4/p-2/t;5-,6-;;/m.1../s1.

What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine?

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 824.80 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 172880373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).