N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C89H98F9N20O9P — CID 158958582

IUPACN-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1cc(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F3N6O3P.C29H30F3N7O3.C29H32F3N7O3/c1-8-21(41)15-20-16-26(29(43-31(32,33)34)18-27(20)39(4)14-13-38(2)3)37-30-35-12-11-25(36-30)24-19-40(5)28-17-22(44(6,7)42)9-10-23(24)28;1-6-27(41)34-22-15-23(26(42-29(30,31)32)16-25(22)38(5)14-13-37(3)4)36-28-33-12-11-21(35-28)20-17-39(18(2)40)24-10-8-7-9-19(20)24;1-5-27(41)34-22-16-23(26(42-29(30,31)32)17-25(22)38(4)13-12-37(2)3)36-28-33-11-10-21(35-28)20-18-39(14-15-40)24-9-7-6-8-19(20)24/h8-12,16-19H,1,13-15H2,2-7H3,(H,35,36,37);6-12,15-17H,1,13-14H2,2-5H3,(H,34,41)(H,33,35,36);5-11,16-18,40H,1,12-15H2,2-4H3,(H,34,41)(H,33,35,36)
InChIKeyJMIDJYXJIUWMBE-UHFFFAOYSA-N
MW1793.85 g/mol
LogP16.20
Rot. Bonds34

About N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 158958582) has the molecular formula C89H98F9N20O9P and a molecular weight of 1793.85 g/mol. Its IUPAC name is N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID158958582
Molecular FormulaC89H98F9N20O9P
Molecular Weight1793.85 g/mol
Exact Mass1792.74
IUPAC NameN-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1cc(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F3N6O3P.C29H30F3N7O3.C29H32F3N7O3/c1-8-21(41)15-20-16-26(29(43-31(32,33)34)18-27(20)39(4)14-13-38(2)3)37-30-35-12-11-25(36-30)24-19-40(5)28-17-22(44(6,7)42)9-10-23(24)28;1-6-27(41)34-22-15-23(26(42-29(30,31)32)16-25(22)38(5)14-13-37(3)4)36-28-33-12-11-21(35-28)20-17-39(18(2)40)24-10-8-7-9-19(20)24;1-5-27(41)34-22-16-23(26(42-29(30,31)32)17-25(22)38(4)13-12-37(2)3)36-28-33-11-10-21(35-28)20-18-39(14-15-40)24-9-7-6-8-19(20)24/h8-12,16-19H,1,13-15H2,2-7H3,(H,35,36,37);6-12,15-17H,1,13-14H2,2-5H3,(H,34,41)(H,33,35,36);5-11,16-18,40H,1,12-15H2,2-4H3,(H,34,41)(H,33,35,36)
InChIKeyJMIDJYXJIUWMBE-UHFFFAOYSA-N
XLogP16.20
TPSA304.99 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001793.85
LogP ≤ 516.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 156017322
PROTAC EGFR degrader 7
CID 164517098
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]propanamide
CID 168274869
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]octanamide
CID 168279558
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]heptanamide
CID 168279893
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]pentanamide
CID 168288415
N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 156012872
N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 156013325
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-10-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]decanamide
CID 168271526
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-9-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]nonanamide
CID 168289869
6-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 177658342
N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 118903825

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 158958582) is N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Cc1cc(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is JMIDJYXJIUWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N6O3P.C29H30F3N7O3.C29H32F3N7O3/c1-8-21(41)15-20-16-26(29(43-31(32,33)34)18-27(20)39(4)14-13-38(2)3)37-30-35-12-11-25(36-30)24-19-40(5)28-17-22(44(6,7)42)9-10-23(24)28;1-6-27(41)34-22-15-23(26(42-29(30,31)32)16-25(22)38(5)14-13-37(3)4)36-28-33-12-11-21(35-28)20-17-39(18(2)40)24-10-8-7-9-19(20)24;1-5-27(41)34-22-16-23(26(42-29(30,31)32)17-25(22)38(4)13-12-37(2)3)36-28-33-11-10-21(35-28)20-18-39(14-15-40)24-9-7-6-8-19(20)24/h8-12,16-19H,1,13-15H2,2-7H3,(H,35,36,37);6-12,15-17H,1,13-14H2,2-5H3,(H,34,41)(H,33,35,36);5-11,16-18,40H,1,12-15H2,2-4H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 1793.85 g/mol, XLogP of 16.20, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 158958582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).