N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)

C140H166N36O12 — CID 157365433

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(N(C)C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(O)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(OC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H36N8O2.C28H33N7O3.2C28H33N7O2.C27H31N7O3/c1-8-27(38)31-21-17-22(26(39-7)18-24(21)36(6)16-15-34(2)3)32-29-30-19-25(35(4)5)28(33-29)37-14-13-20-11-9-10-12-23(20)37;1-7-26(36)30-20-16-21(24(37-5)17-23(20)34(4)15-14-33(2)3)31-28-29-18-25(38-6)27(32-28)35-13-12-19-10-8-9-11-22(19)35;2*1-7-26(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-18-19(2)27(32-28)35-13-12-20-10-8-9-11-23(20)35;1-6-25(36)29-19-15-20(24(37-5)16-22(19)33(4)14-13-32(2)3)30-27-28-17-23(35)26(31-27)34-12-11-18-9-7-8-10-21(18)34/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);2*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);6-12,15-17,35H,1,13-14H2,2-5H3,(H,29,36)(H,28,30,31)
InChIKeyBJCVPVYGKJZYHK-UHFFFAOYSA-N
MW2545.11 g/mol
LogP21.87
Rot. Bonds52

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide) (PubChem CID 157365433) has the molecular formula C140H166N36O12 and a molecular weight of 2545.11 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide).

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)
PubChem CID157365433
Molecular FormulaC140H166N36O12
Molecular Weight2545.11 g/mol
Exact Mass2543.35
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(N(C)C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(O)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(OC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H36N8O2.C28H33N7O3.2C28H33N7O2.C27H31N7O3/c1-8-27(38)31-21-17-22(26(39-7)18-24(21)36(6)16-15-34(2)3)32-29-30-19-25(35(4)5)28(33-29)37-14-13-20-11-9-10-12-23(20)37;1-7-26(36)30-20-16-21(24(37-5)17-23(20)34(4)15-14-33(2)3)31-28-29-18-25(38-6)27(32-28)35-13-12-19-10-8-9-11-22(19)35;2*1-7-26(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-18-19(2)27(32-28)35-13-12-20-10-8-9-11-23(20)35;1-6-25(36)29-19-15-20(24(37-5)16-22(19)33(4)14-13-32(2)3)30-27-28-17-23(35)26(31-27)34-12-11-18-9-7-8-10-21(18)34/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);2*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);6-12,15-17,35H,1,13-14H2,2-5H3,(H,29,36)(H,28,30,31)
InChIKeyBJCVPVYGKJZYHK-UHFFFAOYSA-N
XLogP21.87
TPSA470.45 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds52
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002545.11
LogP ≤ 521.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-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
Egfr-IN-87
CID 118578874
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667178
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
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-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135369110
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
Oritinib
CID 122666966
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137644087
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 137659061
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 137661158
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145977147

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide) (CID 157365433) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide).
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide) is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(N(C)C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(O)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(OC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)?
The InChIKey is BJCVPVYGKJZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2.C28H33N7O3.2C28H33N7O2.C27H31N7O3/c1-8-27(38)31-21-17-22(26(39-7)18-24(21)36(6)16-15-34(2)3)32-29-30-19-25(35(4)5)28(33-29)37-14-13-20-11-9-10-12-23(20)37;1-7-26(36)30-20-16-21(24(37-5)17-23(20)34(4)15-14-33(2)3)31-28-29-18-25(38-6)27(32-28)35-13-12-19-10-8-9-11-22(19)35;2*1-7-26(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-18-19(2)27(32-28)35-13-12-20-10-8-9-11-23(20)35;1-6-25(36)29-19-15-20(24(37-5)16-22(19)33(4)14-13-32(2)3)30-27-28-17-23(35)26(31-27)34-12-11-18-9-7-8-10-21(18)34/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33);7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);2*7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);6-12,15-17,35H,1,13-14H2,2-5H3,(H,29,36)(H,28,30,31).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide)?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide) has a molecular weight of 2545.11 g/mol, XLogP of 21.87, 52 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-indol-1-ylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-hydroxy-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methoxypyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-yl-5-methylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide) is sourced from PubChem (CID 157365433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).