N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C113H134N28O16S4 — CID 157318442

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C29H35N7O4S.3C28H33N7O4S/c1-7-28(37)31-23-17-24(27(40-6)18-26(23)35(5)16-15-34(3)4)33-29-30-14-13-22(32-29)21-19-36(41(38,39)8-2)25-12-10-9-11-20(21)25;3*1-7-27(36)30-22-16-23(26(39-5)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(40(6,37)38)24-11-9-8-10-19(20)24/h7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);3*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/i;2D3;;
InChIKeyBDWOKZXHARHOIJ-KUHFQXLVSA-N
MW2271.78 g/mol
LogP15.51
Rot. Bonds46

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157318442) has the molecular formula C113H134N28O16S4 and a molecular weight of 2271.78 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157318442
Molecular FormulaC113H134N28O16S4
Molecular Weight2271.78 g/mol
Exact Mass2269.96
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C29H35N7O4S.3C28H33N7O4S/c1-7-28(37)31-23-17-24(27(40-6)18-26(23)35(5)16-15-34(3)4)33-29-30-14-13-22(32-29)21-19-36(41(38,39)8-2)25-12-10-9-11-20(21)25;3*1-7-27(36)30-22-16-23(26(39-5)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(40(6,37)38)24-11-9-8-10-19(20)24/h7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);3*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/i;2D3;;
InChIKeyBDWOKZXHARHOIJ-KUHFQXLVSA-N
XLogP15.51
TPSA486.76 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002271.78
LogP ≤ 515.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157318442) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BDWOKZXHARHOIJ-KUHFQXLVSA-N. The full InChI is InChI=1S/C29H35N7O4S.3C28H33N7O4S/c1-7-28(37)31-23-17-24(27(40-6)18-26(23)35(5)16-15-34(3)4)33-29-30-14-13-22(32-29)21-19-36(41(38,39)8-2)25-12-10-9-11-20(21)25;3*1-7-27(36)30-22-16-23(26(39-5)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(40(6,37)38)24-11-9-8-10-19(20)24/h7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);3*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/i;2D3;;.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2271.78 g/mol, XLogP of 15.51, 46 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157318442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).