dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate

C59H65ClK2N14O5 — CID 157252944

IUPACdipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C29H31N7O.C16H15N5.C13H17ClN2O.CH2O3.2K.H/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;2-1-4-3;;;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyVVZJEIGUGADJGY-UHFFFAOYSA-M
MW1163.91 g/mol
LogP2.13
Rot. Bonds14

About dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate

dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate (PubChem CID 157252944) has the molecular formula C59H65ClK2N14O5 and a molecular weight of 1163.91 g/mol. Its IUPAC name is dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate.

Molecular Properties

Compound Namedipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate
PubChem CID157252944
Molecular FormulaC59H65ClK2N14O5
Molecular Weight1163.91 g/mol
Exact Mass1162.42
IUPAC Namedipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C29H31N7O.C16H15N5.C13H17ClN2O.CH2O3.2K.H/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;2-1-4-3;;;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyVVZJEIGUGADJGY-UHFFFAOYSA-M
XLogP2.13
TPSA235.91 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.91
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate?
The IUPAC name of dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate (CID 157252944) is dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate.
What is the SMILES notation for dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate?
The canonical SMILES for dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate is CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate?
The InChIKey is VVZJEIGUGADJGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N7O.C16H15N5.C13H17ClN2O.CH2O3.2K.H/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;2-1-4-3;;;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate?
dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate has a molecular weight of 1163.91 g/mol, XLogP of 2.13, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;oxido formate is sourced from PubChem (CID 157252944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).