(E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

C111H121ClF4N24O12 — CID 157061010

About (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

(E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 157061010) has the molecular formula C111H121ClF4N24O12 and a molecular weight of 2094.79 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• PubChem CID: 157061010
• Molecular Formula: C111H121ClF4N24O12
• Molecular Weight: 2094.79 g/mol
• Exact Mass: 2092.92
• IUPAC Name: (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCF)c4ccccc34)n2)c(OC)cc1OCCN(C)C.COc1cc(OCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(OCCN(C)C)c(NC(=O)/C=C/Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C28H29F3N6O3.C28H31FN6O3.C28H32N6O3.C27H29ClN6O3/c1-36(2)13-14-40-25-16-24(39-4)21(15-22(25)33-26(38)9-11-28(29,30)31)35-27-32-12-10-20(34-27)19-17-37(3)23-8-6-5-7-18(19)23;1-5-27(36)31-23-16-22(25(37-4)17-26(23)38-15-14-34(2)3)33-28-30-12-10-21(32-28)20-18-35(13-11-29)24-9-7-6-8-19(20)24;1-7-26(35)30-22-16-21(24(36-6)17-25(22)37-15-14-33(3)4)32-28-29-13-12-20(31-28)27-18(2)34(5)23-11-9-8-10-19(23)27;1-33(2)13-14-37-25-16-24(36-4)21(15-22(25)30-26(35)9-11-28)32-27-29-12-10-20(31-27)19-17-34(3)23-8-6-5-7-18(19)23/h5-12,15-17H,13-14H2,1-4H3,(H,33,38)(H,32,34,35);5-10,12,16-18H,1,11,13-15H2,2-4H3,(H,31,36)(H,30,32,33);7-13,16-17H,1,14-15H2,2-6H3,(H,30,35)(H,29,31,32);5-12,15-17H,13-14H2,1-4H3,(H,30,35)(H,29,31,32)/b11-9+;;;11-9+
• InChIKey: ABIGZHCIADDGKQ-DMKKAOKDSA-N
• XLogP: 20.05
• TPSA: 374.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.79
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The IUPAC name of (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (CID 157061010) is (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

What is the SMILES notation for (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The canonical SMILES for (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCF)c4ccccc34)n2)c(OC)cc1OCCN(C)C.COc1cc(OCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(OCCN(C)C)c(NC(=O)/C=C/Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The InChIKey is ABIGZHCIADDGKQ-DMKKAOKDSA-N. The full InChI is InChI=1S/C28H29F3N6O3.C28H31FN6O3.C28H32N6O3.C27H29ClN6O3/c1-36(2)13-14-40-25-16-24(39-4)21(15-22(25)33-26(38)9-11-28(29,30)31)35-27-32-12-10-20(34-27)19-17-37(3)23-8-6-5-7-18(19)23;1-5-27(36)31-23-16-22(25(37-4)17-26(23)38-15-14-34(2)3)33-28-30-12-10-21(32-28)20-18-35(13-11-29)24-9-7-6-8-19(20)24;1-7-26(35)30-22-16-21(24(36-6)17-25(22)37-15-14-33(3)4)32-28-29-13-12-20(31-28)27-18(2)34(5)23-11-9-8-10-19(23)27;1-33(2)13-14-37-25-16-24(36-4)21(15-22(25)30-26(35)9-11-28)32-27-29-12-10-20(31-27)19-17-34(3)23-8-6-5-7-18(19)23/h5-12,15-17H,13-14H2,1-4H3,(H,33,38)(H,32,34,35);5-10,12,16-18H,1,11,13-15H2,2-4H3,(H,31,36)(H,30,32,33);7-13,16-17H,1,14-15H2,2-6H3,(H,30,35)(H,29,31,32);5-12,15-17H,13-14H2,1-4H3,(H,30,35)(H,29,31,32)/b11-9+;;;11-9+.

What are the key properties of (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

(E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 2094.79 g/mol, XLogP of 20.05, 42 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 157061010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).