7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H36F2N4O4 — CID 171105813

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171105813) has the molecular formula C34H36F2N4O4 and a molecular weight of 602.68 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171105813
• Molecular Formula: C34H36F2N4O4
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.27
• IUPAC Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCCC(C)C5)nc(OC)nc4c3C)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H24FN3O4.C7H12FN/c1-5-18-20(28)9-8-16-11-17(32)12-19(21(16)18)24-15(3)23-22(26(33)35-24)25(30-27(29-23)34-4)31-10-6-7-14(2)13-31;8-6-4-7-2-1-3-9(7)5-6/h1,8-9,11-12,14,32H,6-7,10,13H2,2-4H3;6-7H,1-5H2
• InChIKey: SPHKHQWVRIOSGG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	5.98
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 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171105813) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCCC(C)C5)nc(OC)nc4c3C)c12.FC1CC2CCCN2C1.

What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is SPHKHQWVRIOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4.C7H12FN/c1-5-18-20(28)9-8-16-11-17(32)12-19(21(16)18)24-15(3)23-22(26(33)35-24)25(30-27(29-23)34-4)31-10-6-7-14(2)13-31;8-6-4-7-2-1-3-9(7)5-6/h1,8-9,11-12,14,32H,6-7,10,13H2,2-4H3;6-7H,1-5H2.

What are the key properties of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 602.68 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171105813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).