4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane

C31H31F2N5O2 — CID 172607518

About 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane

4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane (PubChem CID 172607518) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane.

Molecular Properties

• Compound Name: 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane
• PubChem CID: 172607518
• Molecular Formula: C31H31F2N5O2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane
• SMILES: C.C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5CC(F)C6)ncc4c(N4CCC4)n3)c12
• InChI: InChI=1S/C30H27F2N5O2.CH4/c1-2-21-24(32)6-5-18-11-20(38)12-22(27(18)21)25-13-26-23(28(34-25)36-8-4-9-36)15-33-29(35-26)39-17-30-7-3-10-37(30)16-19(31)14-30;/h1,5-6,11-13,15,19,38H,3-4,7-10,14,16-17H2;1H4/t19?,30-;/m0./s1
• InChIKey: MBPJVLXKGRBPIM-DNQDFLJQSA-N
• XLogP: 5.47
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• 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 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane?

The IUPAC name of 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane (CID 172607518) is 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane.

What is the SMILES notation for 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane?

The canonical SMILES for 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane is C.C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5CC(F)C6)ncc4c(N4CCC4)n3)c12.

What is the InChIKey of 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane?

The InChIKey is MBPJVLXKGRBPIM-DNQDFLJQSA-N. The full InChI is InChI=1S/C30H27F2N5O2.CH4/c1-2-21-24(32)6-5-18-11-20(38)12-22(27(18)21)25-13-26-23(28(34-25)36-8-4-9-36)15-33-29(35-26)39-17-30-7-3-10-37(30)16-19(31)14-30;/h1,5-6,11-13,15,19,38H,3-4,7-10,14,16-17H2;1H4/t19?,30-;/m0./s1.

What are the key properties of 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane?

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

Where does this data come from?

All data for 4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane is sourced from PubChem (CID 172607518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).