4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one

C29H27FN4O4 — CID 171105738

About 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one

4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105738) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105738
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC[C@@H]5CCN(C)C5)nc4c3C)c12
• InChI: InChI=1S/C29H27FN4O4/c1-4-20-22(30)7-6-18-12-19(35)13-21(23(18)20)26-16(2)25-24(28(36)38-26)27(34-9-5-10-34)32-29(31-25)37-15-17-8-11-33(3)14-17/h1,6-7,12-13,17,35H,5,8-11,14-15H2,2-3H3/t17-/m1/s1
• InChIKey: CBYWIZKLMNLLIY-QGZVFWFLSA-N
• XLogP: 4.08
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
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)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one (CID 171105738) is 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC[C@@H]5CCN(C)C5)nc4c3C)c12.

What is the InChIKey of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is CBYWIZKLMNLLIY-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-4-20-22(30)7-6-18-12-19(35)13-21(23(18)20)26-16(2)25-24(28(36)38-26)27(34-9-5-10-34)32-29(31-25)37-15-17-8-11-33(3)14-17/h1,6-7,12-13,17,35H,5,8-11,14-15H2,2-3H3/t17-/m1/s1.

What are the key properties of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one?

4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 514.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).