6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid

C126H130Cl4F4N26O8 — CID 160757838

About 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid

6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid (PubChem CID 160757838) has the molecular formula C126H130Cl4F4N26O8 and a molecular weight of 2354.40 g/mol. Its IUPAC name is 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid
• PubChem CID: 160757838
• Molecular Formula: C126H130Cl4F4N26O8
• Molecular Weight: 2354.40 g/mol
• Exact Mass: 2350.93
• IUPAC Name: 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid
• SMILES: CN(C)C/C=C/C(=O)O.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
• InChI: InChI=1S/C35H38ClFN8O2.2C30H30ClFN6O.C25H21ClFN5O2.C6H11NO2/c1-21(2)28-33(29(22(3)4)40-20-39-28)45-34-24(19-25(36)30(41-34)23-11-8-9-12-26(23)37)32(31(38-5)35(45)47)44-17-15-43(16-18-44)27(46)13-10-14-42(6)7;2*1-17(2)23-28(24(18(3)4)35-16-34-23)38-29-20(15-21(31)25(36-29)19-11-7-8-12-22(19)32)27(26(33-5)30(38)39)37-13-9-6-10-14-37;1-12(2)18-22(19(13(3)4)30-11-29-18)32-24-15(23(33)21(28-5)25(32)34)10-16(26)20(31-24)14-8-6-7-9-17(14)27;1-7(2)5-3-4-6(8)9/h8-13,19-22H,14-18H2,1-4,6-7H3;2*7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;6-13,33H,1-4H3;3-4H,5H2,1-2H3,(H,8,9)/b13-10+;;;;4-3+
• InChIKey: RXQXAZTVTHVAEA-PEFKKZECSA-N
• XLogP: 27.37
• TPSA: 354.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2354.40
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid?

The IUPAC name of 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid (CID 160757838) is 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid.

What is the SMILES notation for 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid?

The canonical SMILES for 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid is CN(C)C/C=C/C(=O)O.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.

What is the InChIKey of 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid?

The InChIKey is RXQXAZTVTHVAEA-PEFKKZECSA-N. The full InChI is InChI=1S/C35H38ClFN8O2.2C30H30ClFN6O.C25H21ClFN5O2.C6H11NO2/c1-21(2)28-33(29(22(3)4)40-20-39-28)45-34-24(19-25(36)30(41-34)23-11-8-9-12-26(23)37)32(31(38-5)35(45)47)44-17-15-43(16-18-44)27(46)13-10-14-42(6)7;2*1-17(2)23-28(24(18(3)4)35-16-34-23)38-29-20(15-21(31)25(36-29)19-11-7-8-12-22(19)32)27(26(33-5)30(38)39)37-13-9-6-10-14-37;1-12(2)18-22(19(13(3)4)30-11-29-18)32-24-15(23(33)21(28-5)25(32)34)10-16(26)20(31-24)14-8-6-7-9-17(14)27;1-7(2)5-3-4-6(8)9/h8-13,19-22H,14-18H2,1-4,6-7H3;2*7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;6-13,33H,1-4H3;3-4H,5H2,1-2H3,(H,8,9)/b13-10+;;;;4-3+.

What are the key properties of 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid?

6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 2354.40 g/mol, XLogP of 27.37, 25 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;bis(6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one);(E)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 160757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).