3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one

C30H28ClFN6O2 — CID 146254682

About 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one

3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one (PubChem CID 146254682) has the molecular formula C30H28ClFN6O2 and a molecular weight of 559.05 g/mol. Its IUPAC name is 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one.

Molecular Properties

• Compound Name: 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one
• PubChem CID: 146254682
• Molecular Formula: C30H28ClFN6O2
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.19
• IUPAC Name: 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one
• SMILES: C=CC(=O)N1CCN(C2=NC(=O)C(c3c(C)ncnc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
• InChI: InChI=1S/C30H28ClFN6O2/c1-4-23(39)37-11-12-38(16(2)14-37)29-20-13-21(31)27(19-7-5-6-8-22(19)32)35-28(20)25(30(40)36-29)24-17(3)33-15-34-26(24)18-9-10-18/h4-8,13,15-16,18,25H,1,9-12,14H2,2-3H3/t16-,25?/m0/s1
• InChIKey: QSTYMSITVJNFRJ-YPHZTSLFSA-N
• XLogP: 4.65
• TPSA: 91.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one?

The IUPAC name of 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one (CID 146254682) is 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one.

What is the SMILES notation for 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one?

The canonical SMILES for 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one is C=CC(=O)N1CCN(C2=NC(=O)C(c3c(C)ncnc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.

What is the InChIKey of 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one?

The InChIKey is QSTYMSITVJNFRJ-YPHZTSLFSA-N. The full InChI is InChI=1S/C30H28ClFN6O2/c1-4-23(39)37-11-12-38(16(2)14-37)29-20-13-21(31)27(19-7-5-6-8-22(19)32)35-28(20)25(30(40)36-29)24-17(3)33-15-34-26(24)18-9-10-18/h4-8,13,15-16,18,25H,1,9-12,14H2,2-3H3/t16-,25?/m0/s1.

What are the key properties of 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one?

3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one has a molecular weight of 559.05 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one is sourced from PubChem (CID 146254682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).