N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C113H136N30O13S2 — CID 157277622

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C)n4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIInChI=1S/C30H37N7O4S.C29H35N7O4S.C27H32N8O3.C27H32N8O2/c1-8-29(38)32-24-17-25(28(41-7)18-27(24)36(6)16-15-35(4)5)34-30-31-14-13-23(33-30)22-19-37(42(39,40)20(2)3)26-12-10-9-11-21(22)26;1-7-28(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;1-7-25(36)29-18-16-19(23(38-6)17-22(18)33(4)15-14-32(2)3)30-26-28-13-12-24(31-26)35-21-11-9-8-10-20(21)34(5)27(35)37;1-7-25(36)30-20-16-21(24(37-6)17-23(20)34(5)15-14-33(3)4)32-27-28-12-11-19(31-27)26-22-10-8-9-13-35(22)18(2)29-26/h8-14,17-20H,1,15-16H2,2-7H3,(H,32,38)(H,31,33,34);7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);7-13,16-17H,1,14-15H2,2-6H3,(H,30,36)(H,28,31,32)/i;;5D3;
InChIKeyAZHDWSRYQPOXCU-VLEOMWANSA-N
MW2189.68 g/mol
LogP15.70
Rot. Bonds45

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157277622) has the molecular formula C113H136N30O13S2 and a molecular weight of 2189.68 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157277622
Molecular FormulaC113H136N30O13S2
Molecular Weight2189.68 g/mol
Exact Mass2188.05
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C)n4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIInChI=1S/C30H37N7O4S.C29H35N7O4S.C27H32N8O3.C27H32N8O2/c1-8-29(38)32-24-17-25(28(41-7)18-27(24)36(6)16-15-35(4)5)34-30-31-14-13-23(33-30)22-19-37(42(39,40)20(2)3)26-12-10-9-11-21(22)26;1-7-28(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;1-7-25(36)29-18-16-19(23(38-6)17-22(18)33(4)15-14-32(2)3)30-26-28-13-12-24(31-26)35-21-11-9-8-10-20(21)34(5)27(35)37;1-7-25(36)30-20-16-21(24(37-6)17-23(20)34(5)15-14-33(3)4)32-27-28-12-11-19(31-27)26-22-10-8-9-13-35(22)18(2)29-26/h8-14,17-20H,1,15-16H2,2-7H3,(H,32,38)(H,31,33,34);7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);7-13,16-17H,1,14-15H2,2-6H3,(H,30,36)(H,28,31,32)/i;;5D3;
InChIKeyAZHDWSRYQPOXCU-VLEOMWANSA-N
XLogP15.70
TPSA452.85 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002189.68
LogP ≤ 515.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157277622) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C)n4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.
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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AZHDWSRYQPOXCU-VLEOMWANSA-N. The full InChI is InChI=1S/C30H37N7O4S.C29H35N7O4S.C27H32N8O3.C27H32N8O2/c1-8-29(38)32-24-17-25(28(41-7)18-27(24)36(6)16-15-35(4)5)34-30-31-14-13-23(33-30)22-19-37(42(39,40)20(2)3)26-12-10-9-11-21(22)26;1-7-28(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;1-7-25(36)29-18-16-19(23(38-6)17-22(18)33(4)15-14-32(2)3)30-26-28-13-12-24(31-26)35-21-11-9-8-10-20(21)34(5)27(35)37;1-7-25(36)30-20-16-21(24(37-6)17-23(20)34(5)15-14-33(3)4)32-27-28-12-11-19(31-27)26-22-10-8-9-13-35(22)18(2)29-26/h8-14,17-20H,1,15-16H2,2-7H3,(H,32,38)(H,31,33,34);7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31);7-13,16-17H,1,14-15H2,2-6H3,(H,30,36)(H,28,31,32)/i;;5D3;.
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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2189.68 g/mol, XLogP of 15.70, 45 rotatable bonds, 8 hydrogen bond donors, and 39 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylimidazo[1,5-a]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157277622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).