4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

C37H40F2N6O4 — CID 166533241

About 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533241) has the molecular formula C37H40F2N6O4 and a molecular weight of 670.76 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533241
• Molecular Formula: C37H40F2N6O4
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4c(=O)n3CC3COC3)c12
• InChI: InChI=1S/C37H40F2N6O4/c1-4-25-27(38)6-5-23-13-24(46)14-26(28(23)25)32-30(39)31-29(34(47)45(32)15-22-16-48-17-22)33(44-11-9-36(10-12-44)18-40-19-36)42-35(41-31)49-21-37(7-8-37)20-43(2)3/h1,5-6,13-14,22,40,46H,7-12,15-21H2,2-3H3
• InChIKey: LHMSNOOSDMWZEO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (CID 166533241) is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4c(=O)n3CC3COC3)c12.

What is the InChIKey of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is LHMSNOOSDMWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N6O4/c1-4-25-27(38)6-5-23-13-24(46)14-26(28(23)25)32-30(39)31-29(34(47)45(32)15-22-16-48-17-22)33(44-11-9-36(10-12-44)18-40-19-36)42-35(41-31)49-21-37(7-8-37)20-43(2)3/h1,5-6,13-14,22,40,46H,7-12,15-21H2,2-3H3.

What are the key properties of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 670.76 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).