acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid

C60H78N14O18S4-2 — CID 167664213

IUPACacetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid
SMILESC=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)c1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CS(=O)(=O)O.CS(=O)(=O)O.O=S([O-])O.O=S([O-])O
InChIInChI=1S/C28H33N7O3.C28H32N6O3.C2H3N.2CH4O3S.2H2O3S/c1-7-27(36)30-20-16-19(24(38-6)18-23(20)33(4)15-14-32(2)3)17-25-29-13-12-26(31-25)35-22-11-9-8-10-21(22)34(5)28(35)37;1-7-24(35)20-16-19(25(37-6)18-23(20)32(4)15-14-31(2)3)17-26-29-13-12-27(30-26)34-22-11-9-8-10-21(22)33(5)28(34)36;1-2-3;2*1-5(2,3)4;2*1-4(2)3/h7-13,16,18H,1,14-15,17H2,2-6H3,(H,30,36);7-13,16,18H,1,14-15,17H2,2-6H3;1H3;2*1H3,(H,2,3,4);2*(H2,1,2,3)/p-2
InChIKeyPRPYHXQKMVNHEP-UHFFFAOYSA-L
MW1411.63 g/mol
LogP4.14
Rot. Bonds20

About acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid

acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid (PubChem CID 167664213) has the molecular formula C60H78N14O18S4-2 and a molecular weight of 1411.63 g/mol. Its IUPAC name is acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid.

Molecular Properties

Compound Nameacetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid
PubChem CID167664213
Molecular FormulaC60H78N14O18S4-2
Molecular Weight1411.63 g/mol
Exact Mass1410.45
IUPAC Nameacetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid
SMILESC=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)c1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CS(=O)(=O)O.CS(=O)(=O)O.O=S([O-])O.O=S([O-])O
InChIInChI=1S/C28H33N7O3.C28H32N6O3.C2H3N.2CH4O3S.2H2O3S/c1-7-27(36)30-20-16-19(24(38-6)18-23(20)33(4)15-14-32(2)3)17-25-29-13-12-26(31-25)35-22-11-9-8-10-21(22)34(5)28(35)37;1-7-24(35)20-16-19(25(37-6)18-23(20)32(4)15-14-31(2)3)17-26-29-13-12-27(30-26)34-22-11-9-8-10-21(22)33(5)28(34)36;1-2-3;2*1-5(2,3)4;2*1-4(2)3/h7-13,16,18H,1,14-15,17H2,2-6H3,(H,30,36);7-13,16,18H,1,14-15,17H2,2-6H3;1H3;2*1H3,(H,2,3,4);2*(H2,1,2,3)/p-2
InChIKeyPRPYHXQKMVNHEP-UHFFFAOYSA-L
XLogP4.14
TPSA436.26 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.63
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid with MolForge

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Related Compounds

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159883315
N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 158003631
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
CID 148831327
acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
CID 160524051
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126670209
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126670390
1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one
CID 158609156
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412844
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913163
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride
CID 135237164
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155465200
1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
CID 158609157

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid?
The IUPAC name of acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid (CID 167664213) is acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid.
What is the SMILES notation for acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid?
The canonical SMILES for acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid is C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)c1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CS(=O)(=O)O.CS(=O)(=O)O.O=S([O-])O.O=S([O-])O.
What is the InChIKey of acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid?
The InChIKey is PRPYHXQKMVNHEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33N7O3.C28H32N6O3.C2H3N.2CH4O3S.2H2O3S/c1-7-27(36)30-20-16-19(24(38-6)18-23(20)33(4)15-14-32(2)3)17-25-29-13-12-26(31-25)35-22-11-9-8-10-21(22)34(5)28(35)37;1-7-24(35)20-16-19(25(37-6)18-23(20)32(4)15-14-31(2)3)17-26-29-13-12-27(30-26)34-22-11-9-8-10-21(22)33(5)28(34)36;1-2-3;2*1-5(2,3)4;2*1-4(2)3/h7-13,16,18H,1,14-15,17H2,2-6H3,(H,30,36);7-13,16,18H,1,14-15,17H2,2-6H3;1H3;2*1H3,(H,2,3,4);2*(H2,1,2,3)/p-2.
What are the key properties of acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid?
acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid has a molecular weight of 1411.63 g/mol, XLogP of 4.14, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-prop-2-enoylphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;hydrogen sulfite;methanesulfonic acid is sourced from PubChem (CID 167664213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).