5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H28F2N6O2 — CID 166551239

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166551239) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166551239
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C[C@H]5CCCN5)nc(N5CCOCC5)nc4c3F)c12
• InChI: InChI=1S/C29H28F2N6O2/c1-3-20-23(30)7-6-17-13-19(38)14-21(24(17)20)26-25(31)27-22(15-33-26)28(36(2)16-18-5-4-8-32-18)35-29(34-27)37-9-11-39-12-10-37/h1,6-7,13-15,18,32,38H,4-5,8-12,16H2,2H3/t18-/m1/s1
• InChIKey: KGJWEDLDPGZLIY-GOSISDBHSA-N
• XLogP: 3.83
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166551239) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C[C@H]5CCCN5)nc(N5CCOCC5)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is KGJWEDLDPGZLIY-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-3-20-23(30)7-6-17-13-19(38)14-21(24(17)20)26-25(31)27-22(15-33-26)28(36(2)16-18-5-4-8-32-18)35-29(34-27)37-9-11-39-12-10-37/h1,6-7,13-15,18,32,38H,4-5,8-12,16H2,2H3/t18-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 530.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166551239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).