5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C31H31F2N5O2 — CID 172607594

About 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172607594) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 172607594
• Molecular Formula: C31H31F2N5O2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCC4C)n3)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H19FN4O2.C7H12FN/c1-4-16-19(25)6-5-14-9-15(30)10-17(22(14)16)20-11-21-18(12-26-24(28-21)31-3)23(27-20)29-8-7-13(29)2;8-6-4-7-2-1-3-9(7)5-6/h1,5-6,9-13,30H,7-8H2,2-3H3;6-7H,1-5H2
• InChIKey: WNVQZCVQIAXKTR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172607594) is 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCC4C)n3)c12.FC1CC2CCCN2C1.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is WNVQZCVQIAXKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2.C7H12FN/c1-4-16-19(25)6-5-14-9-15(30)10-17(22(14)16)20-11-21-18(12-26-24(28-21)31-3)23(27-20)29-8-7-13(29)2;8-6-4-7-2-1-3-9(7)5-6/h1,5-6,9-13,30H,7-8H2,2-3H3;6-7H,1-5H2.

What are the key properties of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 543.62 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172607594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).