5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H27F3N6O4 — CID 177179940

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 177179940) has the molecular formula C32H27F3N6O4 and a molecular weight of 616.60 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 177179940
• Molecular Formula: C32H27F3N6O4
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.20
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(NCc5cnco5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H27F3N6O4/c1-3-21-23(34)6-5-17-9-19(42)10-22(24(17)21)27-26(35)28-25(30(38-27)43-2)29(37-13-20-12-36-16-45-20)40-31(39-28)44-15-32-7-4-8-41(32)14-18(33)11-32/h1,5-6,9-10,12,16,18,42H,4,7-8,11,13-15H2,2H3,(H,37,39,40)/t18-,32+/m1/s1
• InChIKey: PPMNLHRKRHSGEK-CVCYQNGTSA-N
• XLogP: 5.37
• TPSA: 118.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 177179940) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(NCc5cnco5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is PPMNLHRKRHSGEK-CVCYQNGTSA-N. The full InChI is InChI=1S/C32H27F3N6O4/c1-3-21-23(34)6-5-17-9-19(42)10-22(24(17)21)27-26(35)28-25(30(38-27)43-2)29(37-13-20-12-36-16-45-20)40-31(39-28)44-15-32-7-4-8-41(32)14-18(33)11-32/h1,5-6,9-10,12,16,18,42H,4,7-8,11,13-15H2,2H3,(H,37,39,40)/t18-,32+/m1/s1.

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

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 616.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-(1,3-oxazol-5-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177179940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).