cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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

C102H114ClN29O9 — CID 158813824

IUPACcyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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
SMILESC.CCc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.N#CN
InChIInChI=1S/C29H31N7O.C17H15N5O2.C16H15N5.C13H17ClN2O.C10H12N2O.C8H10N4O2.C7H8N2O2.CH2N2.CH4/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;1-2-12-5-6-14(22(23)24)10-16(12)21-17-19-9-7-15(20-17)13-4-3-8-18-11-13;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;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;1-5-2-3-6(9(10)11)4-7(5)8;2-1-3;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-11H,2H2,1H3,(H,19,20,21);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;3-8H,1-2H3;2-4H,1H3,(H4,9,10,11);2-4H,8H2,1H3;2H2;1H4/b;;;;7-5+;;;;
InChIKeyIVAANOUQVGDPHQ-KSTRCSEQSA-N
MW1925.68 g/mol
LogP17.02
Rot. Bonds24

About cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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

cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 (PubChem CID 158813824) has the molecular formula C102H114ClN29O9 and a molecular weight of 1925.68 g/mol. Its IUPAC name is cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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.

Molecular Properties

Compound Namecyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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
PubChem CID158813824
Molecular FormulaC102H114ClN29O9
Molecular Weight1925.68 g/mol
Exact Mass1923.90
IUPAC Namecyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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
SMILESC.CCc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.N#CN
InChIInChI=1S/C29H31N7O.C17H15N5O2.C16H15N5.C13H17ClN2O.C10H12N2O.C8H10N4O2.C7H8N2O2.CH2N2.CH4/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;1-2-12-5-6-14(22(23)24)10-16(12)21-17-19-9-7-15(20-17)13-4-3-8-18-11-13;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;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;1-5-2-3-6(9(10)11)4-7(5)8;2-1-3;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-11H,2H2,1H3,(H,19,20,21);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;3-8H,1-2H3;2-4H,1H3,(H4,9,10,11);2-4H,8H2,1H3;2H2;1H4/b;;;;7-5+;;;;
InChIKeyIVAANOUQVGDPHQ-KSTRCSEQSA-N
XLogP17.02
TPSA540.10 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.68
LogP ≤ 517.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 with MolForge

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Related Compounds

PDGFRalpha kinase inhibitor 1
CID 129318936
N-[2-(diethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
CID 145983542
N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 145985714
US10906896, Cpd 830
CID 122650577
US10906896, Cpd 820
CID 122650578
US10906896, Cpd 103
CID 156595987
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 168489967
6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3E)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidine-2,4-dione;1-isocyanato-3-methylbenzene;N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine
CID 159502919
6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;1-isocyanato-3-methylbenzene;1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;6-(2-methyl-5-nitrophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;2-[4-(4-methylpiperazin-1-yl)phenyl]guanidine
CID 161117343
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
CID 10007424
N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-(4-((4-methylpiperazin-1-yl)methyl)benzoyl)piperazin-1-yl)methyl)benzamide
CID 24897063
[2-Methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-oxo-(4-pyridin-3-ylpyrimidin-2-yl)azanium
CID 57703687

Frequently Asked Questions

What is the IUPAC name of cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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?
The IUPAC name of cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 (CID 158813824) is cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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.
What is the SMILES notation for cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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?
The canonical SMILES for cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 is C.CCc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.N#CN.
What is the InChIKey of cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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?
The InChIKey is IVAANOUQVGDPHQ-KSTRCSEQSA-N. The full InChI is InChI=1S/C29H31N7O.C17H15N5O2.C16H15N5.C13H17ClN2O.C10H12N2O.C8H10N4O2.C7H8N2O2.CH2N2.CH4/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;1-2-12-5-6-14(22(23)24)10-16(12)21-17-19-9-7-15(20-17)13-4-3-8-18-11-13;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;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;1-5-2-3-6(9(10)11)4-7(5)8;2-1-3;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-11H,2H2,1H3,(H,19,20,21);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3;3-8H,1-2H3;2-4H,1H3,(H4,9,10,11);2-4H,8H2,1H3;2H2;1H4/b;;;;7-5+;;;;.
What are the key properties of cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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?
cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 has a molecular weight of 1925.68 g/mol, XLogP of 17.02, 24 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;N-(2-ethyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;methane;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;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 is sourced from PubChem (CID 158813824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).