N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane

C154H193BrN28O11Sn — CID 158675277

IUPACN-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane
SMILESC/C(=C\C(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1)N(C)C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1.COC(C)(OC)N(C)C.Cc1cc(-c2cncc(-c3ccnc(Cc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)on1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.NO
InChIInChI=1S/C36H41N7O2.C34H35N7O2.C32H34N6O2.C30H31BrN6O.C6H15NO2.C4H7O.3C4H9.H3NO.Sn/c1-25-6-11-32(39-36(45)28-9-7-27(8-10-28)24-43-16-14-42(5)15-17-43)20-29(25)21-35-38-13-12-33(40-35)30-19-31(23-37-22-30)34(44)18-26(2)41(3)4;1-23-4-9-30(37-34(42)26-7-5-25(6-8-26)22-41-14-12-40(3)13-15-41)18-27(23)19-33-36-11-10-31(38-33)28-17-29(21-35-20-28)32-16-24(2)39-43-32;1-22-4-9-29(35-32(40)25-7-5-24(6-8-25)21-38-14-12-37(3)13-15-38)17-26(22)18-31-34-11-10-30(36-31)28-16-27(23(2)39)19-33-20-28;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-6(8-4,9-5)7(2)3;1-3-5-4-2;3*1-3-4-2;1-2;/h6-13,18-20,22-23H,14-17,21,24H2,1-5H3,(H,39,45);4-11,16-18,20-21H,12-15,19,22H2,1-3H3,(H,37,42);4-11,16-17,19-20H,12-15,18,21H2,1-3H3,(H,35,40);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);1-5H3;1,4H2,2H3;3*1,3-4H2,2H3;2H,1H2;/b26-18+;;;;;;;;;;
InChIKeyIEKXXYRNRTVYER-JHYATLBPSA-N
MW2811.04 g/mol
LogP26.10
Rot. Bonds48

About N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane

N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane (PubChem CID 158675277) has the molecular formula C154H193BrN28O11Sn and a molecular weight of 2811.04 g/mol. Its IUPAC name is N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound NameN-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane
PubChem CID158675277
Molecular FormulaC154H193BrN28O11Sn
Molecular Weight2811.04 g/mol
Exact Mass2809.36
IUPAC NameN-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane
SMILESC/C(=C\C(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1)N(C)C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1.COC(C)(OC)N(C)C.Cc1cc(-c2cncc(-c3ccnc(Cc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)on1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.NO
InChIInChI=1S/C36H41N7O2.C34H35N7O2.C32H34N6O2.C30H31BrN6O.C6H15NO2.C4H7O.3C4H9.H3NO.Sn/c1-25-6-11-32(39-36(45)28-9-7-27(8-10-28)24-43-16-14-42(5)15-17-43)20-29(25)21-35-38-13-12-33(40-35)30-19-31(23-37-22-30)34(44)18-26(2)41(3)4;1-23-4-9-30(37-34(42)26-7-5-25(6-8-26)22-41-14-12-40(3)13-15-41)18-27(23)19-33-36-11-10-31(38-33)28-17-29(21-35-20-28)32-16-24(2)39-43-32;1-22-4-9-29(35-32(40)25-7-5-24(6-8-25)21-38-14-12-37(3)13-15-38)17-26(22)18-31-34-11-10-30(36-31)28-16-27(23(2)39)19-33-20-28;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-6(8-4,9-5)7(2)3;1-3-5-4-2;3*1-3-4-2;1-2;/h6-13,18-20,22-23H,14-17,21,24H2,1-5H3,(H,39,45);4-11,16-18,20-21H,12-15,19,22H2,1-3H3,(H,37,42);4-11,16-17,19-20H,12-15,18,21H2,1-3H3,(H,35,40);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);1-5H3;1,4H2,2H3;3*1,3-4H2,2H3;2H,1H2;/b26-18+;;;;;;;;;;
InChIKeyIEKXXYRNRTVYER-JHYATLBPSA-N
XLogP26.10
TPSA437.59 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002811.04
LogP ≤ 526.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane with MolForge

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Launch Full Analysis

Related Compounds

N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 148634227
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278227
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146
2-(5-amino-2-methylphenyl)guanidine;(E)-1-(5-bromo-3-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(5-bromo-3-pyridinyl)ethanone;4-(5-bromo-3-pyridinyl)-2-[(2-methyl-5-nitrophenyl)methyl]pyrimidine;3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylaniline;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;carbanide;1,1-dimethoxy-N,N-dimethylmethanamine;[5-[2-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methyl]pyrimidin-4-yl]-3-pyridinyl]boronic acid;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenone;nitric acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 176531847
N-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278226
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160817387
N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 11786763
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane (CID 158675277) is N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane is C/C(=C\C(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1)N(C)C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cncc(-c2ccnc(Cc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1.COC(C)(OC)N(C)C.Cc1cc(-c2cncc(-c3ccnc(Cc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)on1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(Br)c2)n1.NO.
What is the InChIKey of N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is IEKXXYRNRTVYER-JHYATLBPSA-N. The full InChI is InChI=1S/C36H41N7O2.C34H35N7O2.C32H34N6O2.C30H31BrN6O.C6H15NO2.C4H7O.3C4H9.H3NO.Sn/c1-25-6-11-32(39-36(45)28-9-7-27(8-10-28)24-43-16-14-42(5)15-17-43)20-29(25)21-35-38-13-12-33(40-35)30-19-31(23-37-22-30)34(44)18-26(2)41(3)4;1-23-4-9-30(37-34(42)26-7-5-25(6-8-26)22-41-14-12-40(3)13-15-41)18-27(23)19-33-36-11-10-31(38-33)28-17-29(21-35-20-28)32-16-24(2)39-43-32;1-22-4-9-29(35-32(40)25-7-5-24(6-8-25)21-38-14-12-37(3)13-15-38)17-26(22)18-31-34-11-10-30(36-31)28-16-27(23(2)39)19-33-20-28;1-21-3-8-27(16-24(21)17-29-33-10-9-28(35-29)25-15-26(31)19-32-18-25)34-30(38)23-6-4-22(5-7-23)20-37-13-11-36(2)12-14-37;1-6(8-4,9-5)7(2)3;1-3-5-4-2;3*1-3-4-2;1-2;/h6-13,18-20,22-23H,14-17,21,24H2,1-5H3,(H,39,45);4-11,16-18,20-21H,12-15,19,22H2,1-3H3,(H,37,42);4-11,16-17,19-20H,12-15,18,21H2,1-3H3,(H,35,40);3-10,15-16,18-19H,11-14,17,20H2,1-2H3,(H,34,38);1-5H3;1,4H2,2H3;3*1,3-4H2,2H3;2H,1H2;/b26-18+;;;;;;;;;;.
What are the key properties of N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane?
N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 2811.04 g/mol, XLogP of 26.10, 48 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(5-acetyl-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;1,1-dimethoxy-N,N-dimethylethanamine;N-[3-[[4-[5-[(E)-3-(dimethylamino)but-2-enoyl]-3-pyridinyl]pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;hydroxylamine;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 158675277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).