(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane

C28H32F2N4O2 — CID 171786062

About (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane

(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane (PubChem CID 171786062) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane.

Molecular Properties

• Compound Name: (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
• PubChem CID: 171786062
• Molecular Formula: C28H32F2N4O2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
• SMILES: CCC.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](O)C5)nc(C)nc4c3F)c12
• InChI: InChI=1S/C25H24F2N4O2.C3H8/c1-3-17-20(26)7-6-14-9-16(33)10-18(21(14)17)23-22(27)24-19(11-28-23)25(30-13(2)29-24)31-8-4-5-15(32)12-31;1-3-2/h6-7,9-11,15,32-33H,3-5,8,12H2,1-2H3;3H2,1-2H3/t15-;/m0./s1
• InChIKey: HJRFFIMJLMBNBX-RSAXXLAASA-N
• XLogP: 6.08
• TPSA: 82.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane?

The IUPAC name of (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane (CID 171786062) is (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane.

What is the SMILES notation for (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane?

The canonical SMILES for (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane is CCC.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](O)C5)nc(C)nc4c3F)c12.

What is the InChIKey of (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane?

The InChIKey is HJRFFIMJLMBNBX-RSAXXLAASA-N. The full InChI is InChI=1S/C25H24F2N4O2.C3H8/c1-3-17-20(26)7-6-14-9-16(33)10-18(21(14)17)23-22(27)24-19(11-28-23)25(30-13(2)29-24)31-8-4-5-15(32)12-31;1-3-2/h6-7,9-11,15,32-33H,3-5,8,12H2,1-2H3;3H2,1-2H3/t15-;/m0./s1.

What are the key properties of (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane?

(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane has a molecular weight of 494.59 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane is sourced from PubChem (CID 171786062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).