(E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide

C107H108Cl10N18O17 — CID 159155620

About (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide

(E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 159155620) has the molecular formula C107H108Cl10N18O17 and a molecular weight of 2272.68 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 159155620
• Molecular Formula: C107H108Cl10N18O17
• Molecular Weight: 2272.68 g/mol
• Exact Mass: 2266.50
• IUPAC Name: (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CCO)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(C)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cccc(Cl)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cccc(OC)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.COc1cc(OC)c(Cl)c(CC(=O)N(C)c2cc(Cc3ccccc3NC(=O)/C=C/Cl)ncn2)c1Cl
• InChI: InChI=1S/C31H36Cl2N6O4.C26H26Cl2N4O5.2C25H23Cl3N4O4/c1-5-28(41)36-25-17-23(39-10-8-38(9-11-39)12-13-40)7-6-21(25)15-22-16-27(35-19-34-22)37(3)29(42)18-24-30(32)20(2)14-26(43-4)31(24)33;1-6-23(33)31-18-8-7-9-19(35-3)16(18)10-15-11-22(30-14-29-15)32(2)24(34)12-17-25(27)20(36-4)13-21(37-5)26(17)28;1-32(23(34)12-17-24(27)19(35-2)13-20(36-3)25(17)28)21-11-16(29-14-30-21)10-15-6-4-5-7-18(15)31-22(33)8-9-26;1-5-22(33)31-18-8-6-7-17(26)15(18)9-14-10-21(30-13-29-14)32(2)23(34)11-16-24(27)19(35-3)12-20(36-4)25(16)28/h5-7,14,16-17,19,40H,1,8-13,15,18H2,2-4H3,(H,36,41);6-9,11,13-14H,1,10,12H2,2-5H3,(H,31,33);4-9,11,13-14H,10,12H2,1-3H3,(H,31,33);5-8,10,12-13H,1,9,11H2,2-4H3,(H,31,33)/b;;9-8+
• InChIKey: KJVVRGCESUSPJJ-XVEQBWPTSA-N
• XLogP: 19.53
• TPSA: 401.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.68
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 159155620) is (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CCO)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(C)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cccc(Cl)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cccc(OC)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.COc1cc(OC)c(Cl)c(CC(=O)N(C)c2cc(Cc3ccccc3NC(=O)/C=C/Cl)ncn2)c1Cl.

What is the InChIKey of (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is KJVVRGCESUSPJJ-XVEQBWPTSA-N. The full InChI is InChI=1S/C31H36Cl2N6O4.C26H26Cl2N4O5.2C25H23Cl3N4O4/c1-5-28(41)36-25-17-23(39-10-8-38(9-11-39)12-13-40)7-6-21(25)15-22-16-27(35-19-34-22)37(3)29(42)18-24-30(32)20(2)14-26(43-4)31(24)33;1-6-23(33)31-18-8-7-9-19(35-3)16(18)10-15-11-22(30-14-29-15)32(2)24(34)12-17-25(27)20(36-4)13-21(37-5)26(17)28;1-32(23(34)12-17-24(27)19(35-2)13-20(36-3)25(17)28)21-11-16(29-14-30-21)10-15-6-4-5-7-18(15)31-22(33)8-9-26;1-5-22(33)31-18-8-6-7-17(26)15(18)9-14-10-21(30-13-29-14)32(2)23(34)11-16-24(27)19(35-3)12-20(36-4)25(16)28/h5-7,14,16-17,19,40H,1,8-13,15,18H2,2-4H3,(H,36,41);6-9,11,13-14H,1,10,12H2,2-5H3,(H,31,33);4-9,11,13-14H,10,12H2,1-3H3,(H,31,33);5-8,10,12-13H,1,9,11H2,2-4H3,(H,31,33)/b;;9-8+;.

What are the key properties of (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide?

(E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 2272.68 g/mol, XLogP of 19.53, 39 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159155620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).