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

C108H112Cl3F3N20O6 — CID 161324799

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-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-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (PubChem CID 161324799) has the molecular formula C108H112Cl3F3N20O6 and a molecular weight of 1949.57 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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
• PubChem CID: 161324799
• Molecular Formula: C108H112Cl3F3N20O6
• Molecular Weight: 1949.57 g/mol
• Exact Mass: 1946.81
• IUPAC Name: 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
• SMILES: C#Cc1c(N2CCN(C(=O)/C=C/CN3CCCCC3)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)ccnc2C(C)C)c1=O.CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)/C=C/N3CCCC3C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C39H43ClFN7O2.C37H40ClFN8O2.C32H29ClFN5O2/c1-6-27-36(47-21-19-46(20-22-47)32(49)15-12-18-45-16-10-7-11-17-45)29-23-30(40)35(28-13-8-9-14-31(28)41)44-38(29)48(39(27)50)37-33(25(2)3)42-24-43-34(37)26(4)5;1-22(2)31-35(32(23(3)4)42-21-41-31)47-36-26(19-28(38)33(43-36)25-10-6-7-11-29(25)39)34(27(20-40)37(47)49)46-17-15-45(16-18-46)30(48)12-14-44-13-8-9-24(44)5;1-6-21-30(38-16-14-37(15-17-38)26(40)7-2)23-18-24(33)28(22-10-8-9-11-25(22)34)36-31(23)39(32(21)41)29-20(5)12-13-35-27(29)19(3)4/h1,8-9,12-15,23-26H,7,10-11,16-22H2,2-5H3;6-7,10-12,14,19,21-24H,8-9,13,15-18H2,1-5H3;1,7-13,18-19H,2,14-17H2,3-5H3/b15-12+;14-12+
• InChIKey: VKPYEYVBLRNGGJ-HMHGSSHGSA-N
• XLogP: 18.44
• TPSA: 270.04 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.57
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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

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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (CID 161324799) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-ethynyl-7-(2-fluorophenyl)-4-[4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

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

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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one is C#Cc1c(N2CCN(C(=O)/C=C/CN3CCCCC3)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)ccnc2C(C)C)c1=O.CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)/C=C/N3CCCC3C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21.

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

The InChIKey is VKPYEYVBLRNGGJ-HMHGSSHGSA-N. The full InChI is InChI=1S/C39H43ClFN7O2.C37H40ClFN8O2.C32H29ClFN5O2/c1-6-27-36(47-21-19-46(20-22-47)32(49)15-12-18-45-16-10-7-11-17-45)29-23-30(40)35(28-13-8-9-14-31(28)41)44-38(29)48(39(27)50)37-33(25(2)3)42-24-43-34(37)26(4)5;1-22(2)31-35(32(23(3)4)42-21-41-31)47-36-26(19-28(38)33(43-36)25-10-6-7-11-29(25)39)34(27(20-40)37(47)49)46-17-15-45(16-18-46)30(48)12-14-44-13-8-9-24(44)5;1-6-21-30(38-16-14-37(15-17-38)26(40)7-2)23-18-24(33)28(22-10-8-9-11-25(22)34)36-31(23)39(32(21)41)29-20(5)12-13-35-27(29)19(3)4/h1,8-9,12-15,23-26H,7,10-11,16-22H2,2-5H3;6-7,10-12,14,19,21-24H,8-9,13,15-18H2,1-5H3;1,7-13,18-19H,2,14-17H2,3-5H3/b15-12+;14-12+;.

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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-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-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one has a molecular weight of 1949.57 g/mol, XLogP of 18.44, 20 rotatable bonds, 0 hydrogen bond donors, and 23 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-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[4-[(E)-3-(2-methylpyrrolidin-1-yl)prop-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-3-ethynyl-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 161324799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).