[4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol

C34H38F3N5O4S — CID 167468388

About [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol

[4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol (PubChem CID 167468388) has the molecular formula C34H38F3N5O4S and a molecular weight of 669.77 g/mol. Its IUPAC name is [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol
• PubChem CID: 167468388
• Molecular Formula: C34H38F3N5O4S
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.26
• IUPAC Name: [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCSC(CO)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H38F3N5O4S/c1-3-24-27(36)6-5-20-11-22(46-19-44-2)12-25(28(20)24)30-29(37)31-26(14-38-30)32(41-9-10-47-23(16-41)17-43)40-33(39-31)45-18-34-7-4-8-42(34)15-21(35)13-34/h5-6,11-12,14,21,23,43H,3-4,7-10,13,15-19H2,1-2H3/t21-,23?,34+/m1/s1
• InChIKey: PFMYHMQEUQKBCP-PETGDHCUSA-N
• XLogP: 5.54
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol?

The IUPAC name of [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol (CID 167468388) is [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol.

What is the SMILES notation for [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol?

The canonical SMILES for [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCSC(CO)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol?

The InChIKey is PFMYHMQEUQKBCP-PETGDHCUSA-N. The full InChI is InChI=1S/C34H38F3N5O4S/c1-3-24-27(36)6-5-20-11-22(46-19-44-2)12-25(28(20)24)30-29(37)31-26(14-38-30)32(41-9-10-47-23(16-41)17-43)40-33(39-31)45-18-34-7-4-8-42(34)15-21(35)13-34/h5-6,11-12,14,21,23,43H,3-4,7-10,13,15-19H2,1-2H3/t21-,23?,34+/m1/s1.

What are the key properties of [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol?

[4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol has a molecular weight of 669.77 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]thiomorpholin-2-yl]methanol is sourced from PubChem (CID 167468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).