N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C109H127F3N32O8 — CID 159367071

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc(C(F)(F)F)c4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C28H31F3N8O2.3C27H32N8O2/c1-7-26(40)36-21-12-22(24(41-6)14-23(21)38(4)9-8-37(2)3)35-25-13-20(32-16-33-25)17-10-18-15-34-39(5)27(18)19(11-17)28(29,30)31;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-23-19(12-18)16-30-35(23)5;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-19-16-30-35(5)23(19)12-18;1-7-26(36)30-21-15-22(25(37-6)16-24(21)34(4)13-12-33(2)3)32-27-28-11-10-20(31-27)18-8-9-23-19(14-18)17-29-35(23)5/h7,10-16H,1,8-9H2,2-6H3,(H,36,40)(H,32,33,35);2*7-9,12-17H,1,10-11H2,2-6H3,(H,32,36)(H,28,29,31);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32)
InChIKeyLJGMTRASSJCBKK-UHFFFAOYSA-N
MW2070.42 g/mol
LogP16.64
Rot. Bonds40

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159367071) has the molecular formula C109H127F3N32O8 and a molecular weight of 2070.42 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159367071
Molecular FormulaC109H127F3N32O8
Molecular Weight2070.42 g/mol
Exact Mass2069.05
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc(C(F)(F)F)c4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C28H31F3N8O2.3C27H32N8O2/c1-7-26(40)36-21-12-22(24(41-6)14-23(21)38(4)9-8-37(2)3)35-25-13-20(32-16-33-25)17-10-18-15-34-39(5)27(18)19(11-17)28(29,30)31;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-23-19(12-18)16-30-35(23)5;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-19-16-30-35(5)23(19)12-18;1-7-26(36)30-21-15-22(25(37-6)16-24(21)34(4)13-12-33(2)3)32-27-28-11-10-20(31-27)18-8-9-23-19(14-18)17-29-35(23)5/h7,10-16H,1,8-9H2,2-6H3,(H,36,40)(H,32,33,35);2*7-9,12-17H,1,10-11H2,2-6H3,(H,32,36)(H,28,29,31);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32)
InChIKeyLJGMTRASSJCBKK-UHFFFAOYSA-N
XLogP16.64
TPSA401.76 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.42
LogP ≤ 516.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-Methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 73292362
US11111233, Example 39
CID 134228527
US11111233, Example 40
CID 134228529
US11111233, Example 26
CID 134228532
US11111233, Example 41
CID 134228534
N-[2-[[2-(Dimethylamino)ethyl]methylamino]-5-[[4-(1H-indazol-1-yl)-2-pyrimidinyl]amino]-4-methoxyphenyl]-2-propenamide
CID 121280156
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351813
US11111233, Example 27
CID 134228530
US11111233, Example 42
CID 138622311
Andamertinib
CID 146498390
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 145954892
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118514813

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159367071) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cc(C(F)(F)F)c4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LJGMTRASSJCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2.3C27H32N8O2/c1-7-26(40)36-21-12-22(24(41-6)14-23(21)38(4)9-8-37(2)3)35-25-13-20(32-16-33-25)17-10-18-15-34-39(5)27(18)19(11-17)28(29,30)31;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-23-19(12-18)16-30-35(23)5;1-7-27(36)32-21-13-22(25(37-6)15-24(21)34(4)11-10-33(2)3)31-26-14-20(28-17-29-26)18-8-9-19-16-30-35(5)23(19)12-18;1-7-26(36)30-21-15-22(25(37-6)16-24(21)34(4)13-12-33(2)3)32-27-28-11-10-20(31-27)18-8-9-23-19(14-18)17-29-35(23)5/h7,10-16H,1,8-9H2,2-6H3,(H,36,40)(H,32,33,35);2*7-9,12-17H,1,10-11H2,2-6H3,(H,32,36)(H,28,29,31);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2070.42 g/mol, XLogP of 16.64, 40 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[1-methyl-7-(trifluoromethyl)indazol-5-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159367071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).