methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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

C89H103N21O6S — CID 159984084

IUPACmethane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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
SMILESC.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CS(=O)O.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.C16H15N5.C13H18N2O2.CH4O2S.CH4/c2*1-21-5-10-25(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;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-4(2)3;/h2*3-13,18-19H,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,(H,16,17);1H3,(H,2,3);1H4
InChIKeyOGCOEXWUEPCMER-UHFFFAOYSA-N
MW1595.01 g/mol
LogP13.96
Rot. Bonds20

About methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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

methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 (PubChem CID 159984084) has the molecular formula C89H103N21O6S and a molecular weight of 1595.01 g/mol. Its IUPAC name is methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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.

Molecular Properties

Compound Namemethane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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
PubChem CID159984084
Molecular FormulaC89H103N21O6S
Molecular Weight1595.01 g/mol
Exact Mass1593.81
IUPAC Namemethane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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
SMILESC.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CS(=O)O.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.C16H15N5.C13H18N2O2.CH4O2S.CH4/c2*1-21-5-10-25(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;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-4(2)3;/h2*3-13,18-19H,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,(H,16,17);1H3,(H,2,3);1H4
InChIKeyOGCOEXWUEPCMER-UHFFFAOYSA-N
XLogP13.96
TPSA330.36 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.01
LogP ≤ 513.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 with MolForge

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[3-[2-[3-Fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
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CID 167639824

Frequently Asked Questions

What is the IUPAC name of methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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?
The IUPAC name of methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 (CID 159984084) is methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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.
What is the SMILES notation for methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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?
The canonical SMILES for methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 is C.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CS(=O)O.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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?
The InChIKey is OGCOEXWUEPCMER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N7O.C16H15N5.C13H18N2O2.CH4O2S.CH4/c2*1-21-5-10-25(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;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-4(2)3;/h2*3-13,18-19H,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,(H,16,17);1H3,(H,2,3);1H4.
What are the key properties of methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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?
methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 has a molecular weight of 1595.01 g/mol, XLogP of 13.96, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanesulfinic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;bis(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 is sourced from PubChem (CID 159984084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).