7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one

C35H35F2N7O4S — CID 167318200

About 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one (PubChem CID 167318200) has the molecular formula C35H35F2N7O4S and a molecular weight of 687.77 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one
• PubChem CID: 167318200
• Molecular Formula: C35H35F2N7O4S
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.24
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one
• SMILES: C=CC(=O)N1CC2(CCN(c3c(S(C)(=O)=O)c(=O)n(-c4c(C5CC5)ncnc4C4CC4)c4nc(-c5c(N)cccc5F)c(F)cc34)CC2)C1
• InChI: InChI=1S/C35H35F2N7O4S/c1-3-25(45)43-16-35(17-43)11-13-42(14-12-35)30-21-15-23(37)29(26-22(36)5-4-6-24(26)38)41-33(21)44(34(46)32(30)49(2,47)48)31-27(19-7-8-19)39-18-40-28(31)20-9-10-20/h3-6,15,18-20H,1,7-14,16-17,38H2,2H3
• InChIKey: SZGOQUZWVMTMKJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one (CID 167318200) is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one is C=CC(=O)N1CC2(CCN(c3c(S(C)(=O)=O)c(=O)n(-c4c(C5CC5)ncnc4C4CC4)c4nc(-c5c(N)cccc5F)c(F)cc34)CC2)C1.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one?

The InChIKey is SZGOQUZWVMTMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N7O4S/c1-3-25(45)43-16-35(17-43)11-13-42(14-12-35)30-21-15-23(37)29(26-22(36)5-4-6-24(26)38)41-33(21)44(34(46)32(30)49(2,47)48)31-27(19-7-8-19)39-18-40-28(31)20-9-10-20/h3-6,15,18-20H,1,7-14,16-17,38H2,2H3.

What are the key properties of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one?

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one has a molecular weight of 687.77 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).