5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H36FN5O3 — CID 177180042

About 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 177180042) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 177180042
• Molecular Formula: C33H36FN5O3
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC56CCCN5CCC6)nc(NCCC)c4c(OC(C)C)n3)c12
• InChI: InChI=1S/C33H36FN5O3/c1-5-13-35-30-29-27(37-32(38-30)41-19-33-11-7-14-39(33)15-8-12-33)18-26(36-31(29)42-20(3)4)24-17-22(40)16-21-9-10-25(34)23(6-2)28(21)24/h2,9-10,16-18,20,40H,5,7-8,11-15,19H2,1,3-4H3,(H,35,37,38)
• InChIKey: IMYSPULRAIUUPS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 177180042) is 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC56CCCN5CCC6)nc(NCCC)c4c(OC(C)C)n3)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is IMYSPULRAIUUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-5-13-35-30-29-27(37-32(38-30)41-19-33-11-7-14-39(33)15-8-12-33)18-26(36-31(29)42-20(3)4)24-17-22(40)16-21-9-10-25(34)23(6-2)28(21)24/h2,9-10,16-18,20,40H,5,7-8,11-15,19H2,1,3-4H3,(H,35,37,38).

What are the key properties of 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 569.68 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177180042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).