6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile

C100H99Cl3F3N19O6 — CID 158614003

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 158614003) has the molecular formula C100H99Cl3F3N19O6 and a molecular weight of 1826.37 g/mol. Its IUPAC name is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 158614003
• Molecular Formula: C100H99Cl3F3N19O6
• Molecular Weight: 1826.37 g/mol
• Exact Mass: 1823.70
• IUPAC Name: 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C#Cc1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.C#Cc1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C35H37ClFN7O2.C33H32ClFN6O2.C32H30ClFN6O2/c1-7-23-32(43-17-15-42(16-18-43)28(45)13-10-14-38-6)25-19-26(36)31(24-11-8-9-12-27(24)37)41-34(25)44(35(23)46)33-29(21(2)3)39-20-40-30(33)22(4)5;1-7-21-30(40-15-13-39(14-16-40)26(42)8-2)23-17-24(34)29(22-11-9-10-12-25(22)35)38-32(23)41(33(21)43)31-27(19(3)4)36-18-37-28(31)20(5)6;1-6-26(41)39-14-13-38(17-20(39)5)30-22-15-24(33)28(21-9-7-8-10-25(21)34)37-31(22)40(32(42)23(30)16-35)29-19(4)11-12-36-27(29)18(2)3/h1,8-13,19-22,38H,14-18H2,2-6H3;1,8-12,17-20H,2,13-16H2,3-6H3;6-12,15,18,20H,1,13-14,17H2,2-5H3/b13-10+
• InChIKey: HXEFBSDCPRIWLT-JFXLULTRSA-N
• XLogP: 16.75
• TPSA: 275.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.37
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 158614003) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile is C#Cc1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.C#Cc1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The InChIKey is HXEFBSDCPRIWLT-JFXLULTRSA-N. The full InChI is InChI=1S/C35H37ClFN7O2.C33H32ClFN6O2.C32H30ClFN6O2/c1-7-23-32(43-17-15-42(16-18-43)28(45)13-10-14-38-6)25-19-26(36)31(24-11-8-9-12-27(24)37)41-34(25)44(35(23)46)33-29(21(2)3)39-20-40-30(33)22(4)5;1-7-21-30(40-15-13-39(14-16-40)26(42)8-2)23-17-24(34)29(22-11-9-10-12-25(22)35)38-32(23)41(33(21)43)31-27(19(3)4)36-18-37-28(31)20(5)6;1-6-26(41)39-14-13-38(17-20(39)5)30-22-15-24(33)28(21-9-7-8-10-25(21)34)37-31(22)40(32(42)23(30)16-35)29-19(4)11-12-36-27(29)18(2)3/h1,8-13,19-22,38H,14-18H2,2-6H3;1,8-12,17-20H,2,13-16H2,3-6H3;6-12,15,18,20H,1,13-14,17H2,2-5H3/b13-10+;;.

What are the key properties of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 1826.37 g/mol, XLogP of 16.75, 19 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 158614003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).