ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C28H28F2N4O — CID 171786136

About ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171786136) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171786136
• Molecular Formula: C28H28F2N4O
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(C)N=C4N3CCC=CCC3)c12.CC
• InChI: InChI=1S/C26H22F2N4O.C2H6/c1-3-18-21(27)9-8-16-12-17(33)13-19(22(16)18)24-23(28)25-20(14-29-24)26(31-15(2)30-25)32-10-6-4-5-7-11-32;1-2/h1,4-5,8-9,12-15,30,33H,6-7,10-11H2,2H3;1-2H3
• InChIKey: KZNRUCAUAUJIDL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171786136) is ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(C)N=C4N3CCC=CCC3)c12.CC.

What is the InChIKey of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is KZNRUCAUAUJIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O.C2H6/c1-3-18-21(27)9-8-16-12-17(33)13-19(22(16)18)24-23(28)25-20(14-29-24)26(31-15(2)30-25)32-10-6-4-5-7-11-32;1-2/h1,4-5,8-9,12-15,30,33H,6-7,10-11H2,2H3;1-2H3.

What are the key properties of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 474.56 g/mol, XLogP of 6.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).