2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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

C33H34F2N6O5 — CID 171106315

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 171106315) has the molecular formula C33H34F2N6O5 and a molecular weight of 632.67 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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: 171106315
• Molecular Formula: C33H34F2N6O5
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.26
• IUPAC Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H22FN5O5.C7H12FN/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;8-6-4-7-2-1-3-9(7)5-6/h3-5,8-11,19,33H,6-7,12H2,1-2H3,(H,28,29);6-7H,1-5H2
• InChIKey: FHLVWXRHYAJVFV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 129.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 171106315) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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.FC1CC2CCCN2C1.

What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 FHLVWXRHYAJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5.C7H12FN/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;8-6-4-7-2-1-3-9(7)5-6/h3-5,8-11,19,33H,6-7,12H2,1-2H3,(H,28,29);6-7H,1-5H2.

What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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?

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 632.67 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 171106315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).