4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

C28H27FN4O4 — CID 171106129

About 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106129) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106129
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC[C@H](C)N(C)C)nc4c3C)c12
• InChI: InChI=1S/C28H27FN4O4/c1-6-19-21(29)9-8-17-12-18(34)13-20(22(17)19)25-16(3)24-23(27(35)37-25)26(33-10-7-11-33)31-28(30-24)36-14-15(2)32(4)5/h1,8-9,12-13,15,34H,7,10-11,14H2,2-5H3/t15-/m0/s1
• InChIKey: AXYSAHNKUOOENT-HNNXBMFYSA-N
• XLogP: 4.08
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106129) is 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC[C@H](C)N(C)C)nc4c3C)c12.

What is the InChIKey of 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is AXYSAHNKUOOENT-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-6-19-21(29)9-8-17-12-18(34)13-20(22(17)19)25-16(3)24-23(27(35)37-25)26(33-10-7-11-33)31-28(30-24)36-14-15(2)32(4)5/h1,8-9,12-13,15,34H,7,10-11,14H2,2-5H3/t15-/m0/s1.

What are the key properties of 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 502.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).