dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)

C79H78ClK2N21O9 — CID 157246621

About dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)

dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide) (PubChem CID 157246621) has the molecular formula C79H78ClK2N21O9 and a molecular weight of 1579.28 g/mol. Its IUPAC name is dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide).

Molecular Properties

• Compound Name: dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)
• PubChem CID: 157246621
• Molecular Formula: C79H78ClK2N21O9
• Molecular Weight: 1579.28 g/mol
• Exact Mass: 1577.53
• IUPAC Name: dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2cccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.C=CC(=O)N1CCN(c2cccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.NC(=O)c1cn(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2ccccc12.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/2C26H25N7O2.C23H23N7O.C3H3ClO.CH2O3.2K.H/c2*1-2-24(34)32-14-12-31(13-15-32)19-7-5-6-18(16-19)29-26-28-11-10-23(30-26)33-17-21(25(27)35)20-8-3-4-9-22(20)33;24-22(31)19-15-30(20-7-2-1-6-18(19)20)21-8-9-26-23(28-21)27-16-4-3-5-17(14-16)29-12-10-25-11-13-29;1-2-3(4)5;2-1-4-3;;;/h2*2-11,16-17H,1,12-15H2,(H2,27,35)(H,28,29,30);1-9,14-15,25H,10-13H2,(H2,24,31)(H,26,27,28);2H,1H2;1,3H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: CLJWZIPVKCNJBM-UHFFFAOYSA-M
• XLogP: 2.36
• TPSA: 386.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.28
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)?

The IUPAC name of dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide) (CID 157246621) is dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide).

What is the SMILES notation for dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)?

The canonical SMILES for dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide) is C=CC(=O)Cl.C=CC(=O)N1CCN(c2cccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.C=CC(=O)N1CCN(c2cccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.NC(=O)c1cn(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2ccccc12.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)?

The InChIKey is CLJWZIPVKCNJBM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H25N7O2.C23H23N7O.C3H3ClO.CH2O3.2K.H/c2*1-2-24(34)32-14-12-31(13-15-32)19-7-5-6-18(16-19)29-26-28-11-10-23(30-26)33-17-21(25(27)35)20-8-3-4-9-22(20)33;24-22(31)19-15-30(20-7-2-1-6-18(19)20)21-8-9-26-23(28-21)27-16-4-3-5-17(14-16)29-12-10-25-11-13-29;1-2-3(4)5;2-1-4-3;;;/h2*2-11,16-17H,1,12-15H2,(H2,27,35)(H,28,29,30);1-9,14-15,25H,10-13H2,(H2,24,31)(H,26,27,28);2H,1H2;1,3H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)?

dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide) has a molecular weight of 1579.28 g/mol, XLogP of 2.36, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide) is sourced from PubChem (CID 157246621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).