5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

C34H36F2N8O2 — CID 164799148

About 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164799148) has the molecular formula C34H36F2N8O2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 164799148
• Molecular Formula: C34H36F2N8O2
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4NCc4ccc5nncn5c4)C3)c12
• InChI: InChI=1S/C34H36F2N8O2/c1-2-25-27(36)6-5-22-12-24(45)13-29(31(22)25)42-11-8-26-28(18-42)39-33(46-19-34-9-3-10-44(34)17-23(35)14-34)40-32(26)37-15-21-4-7-30-41-38-20-43(30)16-21/h4-7,12-13,16,20,23,45H,2-3,8-11,14-15,17-19H2,1H3,(H,37,39,40)/t23-,34+/m1/s1
• InChIKey: RDEMCJKCDJECQA-NHOCJEJCSA-N
• XLogP: 5.21
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164799148) is 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4NCc4ccc5nncn5c4)C3)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is RDEMCJKCDJECQA-NHOCJEJCSA-N. The full InChI is InChI=1S/C34H36F2N8O2/c1-2-25-27(36)6-5-22-12-24(45)13-29(31(22)25)42-11-8-26-28(18-42)39-33(46-19-34-9-3-10-44(34)17-23(35)14-34)40-32(26)37-15-21-4-7-30-41-38-20-43(30)16-21/h4-7,12-13,16,20,23,45H,2-3,8-11,14-15,17-19H2,1H3,(H,37,39,40)/t23-,34+/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 626.71 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164799148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).