N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide

C112H131ClN28O8 — CID 158220880

IUPACN-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=C(C)C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2.2C28H33N7O2.C27H30ClN7O2/c1-6-7-12-28(37)31-22-19-23(26(38-5)20-25(22)35(4)18-17-34(2)3)32-29-30-15-13-27(33-29)36-16-14-21-10-8-9-11-24(21)36;1-19(2)27(36)30-21-17-22(25(37-6)18-24(21)34(5)16-15-33(3)4)31-28-29-13-11-26(32-28)35-14-12-20-9-7-8-10-23(20)35;1-6-9-27(36)30-21-18-22(25(37-5)19-24(21)34(4)17-16-33(2)3)31-28-29-14-12-26(32-28)35-15-13-20-10-7-8-11-23(20)35;1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h7-16,19-20H,6,17-18H2,1-5H3,(H,31,37)(H,30,32,33);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);6-15,18-19H,16-17H2,1-5H3,(H,30,36)(H,29,31,32);6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32)/b12-7+;;9-6+;
InChIKeyGDFOBSLPZIAASG-XZLMAECJSA-N
MW2032.92 g/mol
LogP19.39
Rot. Bonds41

About N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide

N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide (PubChem CID 158220880) has the molecular formula C112H131ClN28O8 and a molecular weight of 2032.92 g/mol. Its IUPAC name is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide
PubChem CID158220880
Molecular FormulaC112H131ClN28O8
Molecular Weight2032.92 g/mol
Exact Mass2031.04
IUPAC NameN-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=C(C)C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O2.2C28H33N7O2.C27H30ClN7O2/c1-6-7-12-28(37)31-22-19-23(26(38-5)20-25(22)35(4)18-17-34(2)3)32-29-30-15-13-27(33-29)36-16-14-21-10-8-9-11-24(21)36;1-19(2)27(36)30-21-17-22(25(37-6)18-24(21)34(5)16-15-33(3)4)31-28-29-13-11-26(32-28)35-14-12-20-9-7-8-10-23(20)35;1-6-9-27(36)30-21-18-22(25(37-5)19-24(21)34(4)17-16-33(2)3)31-28-29-14-12-26(32-28)35-15-13-20-10-7-8-11-23(20)35;1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h7-16,19-20H,6,17-18H2,1-5H3,(H,31,37)(H,30,32,33);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);6-15,18-19H,16-17H2,1-5H3,(H,30,36)(H,29,31,32);6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32)/b12-7+;;9-6+;
InChIKeyGDFOBSLPZIAASG-XZLMAECJSA-N
XLogP19.39
TPSA350.20 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.92
LogP ≤ 519.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide with MolForge

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Related Compounds

N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 86677276
N-{5-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-methylpiperazin-1-yl]phenyl}prop-2-enamide
CID 73292361
N-(5-{[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxy-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 73292363
Mutant EGFR inhibitor
CID 78357783
N-{5-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-dimethylaminopyrrolidin-1-yl]-4-methoxyphenyl}prop-2-enamide
CID 86677234
N-(5-{[5-Chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide
CID 86677265
Egfr-IN-87
CID 118578874
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 130412632
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-methoxy-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137648384
2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 145314346
2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155513927
N-[5-[[4-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 154584075

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide?
The IUPAC name of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide (CID 158220880) is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide.
What is the SMILES notation for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide?
The canonical SMILES for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide is C/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=C(C)C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide?
The InChIKey is GDFOBSLPZIAASG-XZLMAECJSA-N. The full InChI is InChI=1S/C29H35N7O2.2C28H33N7O2.C27H30ClN7O2/c1-6-7-12-28(37)31-22-19-23(26(38-5)20-25(22)35(4)18-17-34(2)3)32-29-30-15-13-27(33-29)36-16-14-21-10-8-9-11-24(21)36;1-19(2)27(36)30-21-17-22(25(37-6)18-24(21)34(5)16-15-33(3)4)31-28-29-13-11-26(32-28)35-14-12-20-9-7-8-10-23(20)35;1-6-9-27(36)30-21-18-22(25(37-5)19-24(21)34(4)17-16-33(2)3)31-28-29-14-12-26(32-28)35-15-13-20-10-7-8-11-23(20)35;1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h7-16,19-20H,6,17-18H2,1-5H3,(H,31,37)(H,30,32,33);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);6-15,18-19H,16-17H2,1-5H3,(H,30,36)(H,29,31,32);6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32)/b12-7+;;9-6+;.
What are the key properties of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide?
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide has a molecular weight of 2032.92 g/mol, XLogP of 19.39, 41 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-2-methylprop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]pent-2-enamide is sourced from PubChem (CID 158220880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).