7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one

C26H22FN5O5 — CID 171106316

About 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one

7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106316) has the molecular formula C26H22FN5O5 and a molecular weight of 503.49 g/mol. Its IUPAC name is 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106316
• Molecular Formula: C26H22FN5O5
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.16
• IUPAC Name: 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one
• SMILES: COc1nc(N2CCOC(c3cn[nH]c3)C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1
• InChI: InChI=1S/C26H22FN5O5/c1-13-22-21(25(34)37-23(13)17-9-16(33)8-14-4-3-5-18(27)20(14)17)24(31-26(30-22)35-2)32-6-7-36-19(12-32)15-10-28-29-11-15/h3-5,8-11,19,33H,6-7,12H2,1-2H3,(H,28,29)
• InChIKey: RRAZGJZTCOXSIK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 126.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one (CID 171106316) is 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one is COc1nc(N2CCOC(c3cn[nH]c3)C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.

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

The InChIKey is RRAZGJZTCOXSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5/c1-13-22-21(25(34)37-23(13)17-9-16(33)8-14-4-3-5-18(27)20(14)17)24(31-26(30-22)35-2)32-6-7-36-19(12-32)15-10-28-29-11-15/h3-5,8-11,19,33H,6-7,12H2,1-2H3,(H,28,29).

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

7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 503.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).