(E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

C111H123ClF5N27O8 — CID 157131582

About (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

(E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 157131582) has the molecular formula C111H123ClF5N27O8 and a molecular weight of 2093.83 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• PubChem CID: 157131582
• Molecular Formula: C111H123ClF5N27O8
• Molecular Weight: 2093.83 g/mol
• Exact Mass: 2091.97
• IUPAC Name: (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1CCCN(C)C.C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C.COc1cc(CCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c3ccccc3nn2C)n1.COc1cc(CCCN(C)C)c(NC(=O)/C=C/Cl)cc1Nc1nccc(-c2c3ccccc3nn2C)n1
• InChI: InChI=1S/C29H33FN6O2.C28H30F3N7O2.C27H30ClN7O2.C27H30FN7O2/c1-18(30)28(37)32-23-17-24(26(38-6)16-20(23)10-9-15-35(3)4)34-29-31-14-13-22(33-29)27-19(2)36(5)25-12-8-7-11-21(25)27;1-37(2)15-7-8-18-16-24(40-4)23(17-22(18)33-25(39)11-13-28(29,30)31)35-27-32-14-12-21(34-27)26-19-9-5-6-10-20(19)36-38(26)3;1-34(2)15-7-8-18-16-24(37-4)23(17-22(18)30-25(36)11-13-28)32-27-29-14-12-21(31-27)26-19-9-5-6-10-20(19)33-35(26)3;1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h7-8,11-14,16-17H,1,9-10,15H2,2-6H3,(H,32,37)(H,31,33,34);5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,33,39)(H,32,34,35);5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,30,36)(H,29,31,32);6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32)/b;2*13-11+
• InChIKey: AJDHOYGQXBDLIF-MSPCPUDKSA-N
• XLogP: 20.61
• TPSA: 375.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.83
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The IUPAC name of (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (CID 157131582) is (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

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

The canonical SMILES for (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c(C)n(C)c4ccccc34)n2)c(OC)cc1CCCN(C)C.C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C.COc1cc(CCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c3ccccc3nn2C)n1.COc1cc(CCCN(C)C)c(NC(=O)/C=C/Cl)cc1Nc1nccc(-c2c3ccccc3nn2C)n1.

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

The InChIKey is AJDHOYGQXBDLIF-MSPCPUDKSA-N. The full InChI is InChI=1S/C29H33FN6O2.C28H30F3N7O2.C27H30ClN7O2.C27H30FN7O2/c1-18(30)28(37)32-23-17-24(26(38-6)16-20(23)10-9-15-35(3)4)34-29-31-14-13-22(33-29)27-19(2)36(5)25-12-8-7-11-21(25)27;1-37(2)15-7-8-18-16-24(40-4)23(17-22(18)33-25(39)11-13-28(29,30)31)35-27-32-14-12-21(34-27)26-19-9-5-6-10-20(19)36-38(26)3;1-34(2)15-7-8-18-16-24(37-4)23(17-22(18)30-25(36)11-13-28)32-27-29-14-12-21(31-27)26-19-9-5-6-10-20(19)33-35(26)3;1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h7-8,11-14,16-17H,1,9-10,15H2,2-6H3,(H,32,37)(H,31,33,34);5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,33,39)(H,32,34,35);5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,30,36)(H,29,31,32);6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32)/b;2*13-11+;.

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

(E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 2093.83 g/mol, XLogP of 20.61, 40 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-chloro-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide;(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 157131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).