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

C103H105Br2Cl3F3N21O7 — CID 158065794

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

(E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one (PubChem CID 158065794) has the molecular formula C103H105Br2Cl3F3N21O7 and a molecular weight of 2072.27 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one
• PubChem CID: 158065794
• Molecular Formula: C103H105Br2Cl3F3N21O7
• Molecular Weight: 2072.27 g/mol
• Exact Mass: 2067.59
• IUPAC Name: (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one
• SMILES: O=C(O)/C=C/CBr.[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/CBr)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC3CC3)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
• InChI: InChI=1S/C36H38ClFN8O2.C33H32BrClFN7O2.C30H30ClFN6O.C4H5BrO2/c1-21(2)29-34(30(22(3)4)42-20-41-29)46-35-25(19-26(37)31(43-35)24-9-6-7-10-27(24)38)33(32(39-5)36(46)48)45-17-15-44(16-18-45)28(47)11-8-14-40-23-12-13-23;1-19(2)26-31(27(20(3)4)39-18-38-26)43-32-22(17-23(35)28(40-32)21-9-6-7-10-24(21)36)30(29(37-5)33(43)45)42-15-13-41(14-16-42)25(44)11-8-12-34;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;5-3-1-2-4(6)7/h6-11,19-23,40H,12-18H2,1-4H3;6-11,17-20H,12-16H2,1-4H3;7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;1-2H,3H2,(H,6,7)/b2*11-8+;;2-1+
• InChIKey: FLEZJWKICKCOLF-FMEPPIFASA-N
• XLogP: 21.87
• TPSA: 294.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.27
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one?

The IUPAC name of (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one (CID 158065794) is (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one.

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

The canonical SMILES for (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one is O=C(O)/C=C/CBr.[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/CBr)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC3CC3)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.

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

The InChIKey is FLEZJWKICKCOLF-FMEPPIFASA-N. The full InChI is InChI=1S/C36H38ClFN8O2.C33H32BrClFN7O2.C30H30ClFN6O.C4H5BrO2/c1-21(2)29-34(30(22(3)4)42-20-41-29)46-35-25(19-26(37)31(43-35)24-9-6-7-10-27(24)38)33(32(39-5)36(46)48)45-17-15-44(16-18-45)28(47)11-8-14-40-23-12-13-23;1-19(2)26-31(27(20(3)4)39-18-38-26)43-32-22(17-23(35)28(40-32)21-9-6-7-10-24(21)36)30(29(37-5)33(43)45)42-15-13-41(14-16-42)25(44)11-8-12-34;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;5-3-1-2-4(6)7/h6-11,19-23,40H,12-18H2,1-4H3;6-11,17-20H,12-16H2,1-4H3;7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;1-2H,3H2,(H,6,7)/b2*11-8+;;2-1+.

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

(E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one has a molecular weight of 2072.27 g/mol, XLogP of 21.87, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoic acid;4-[4-[(E)-4-bromobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one;6-chloro-4-[4-[(E)-4-(cyclopropylamino)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)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one is sourced from PubChem (CID 158065794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).