3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile

C61H63F2N11O6 — CID 166140064

About 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile

3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 166140064) has the molecular formula C61H63F2N11O6 and a molecular weight of 1084.24 g/mol. Its IUPAC name is 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
• PubChem CID: 166140064
• Molecular Formula: C61H63F2N11O6
• Molecular Weight: 1084.24 g/mol
• Exact Mass: 1083.49
• IUPAC Name: 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
• SMILES: CC(=O)OCCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12.N#CC1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
• InChI: InChI=1S/C31H31FN6O2.C30H32FN5O4/c32-26-27(24-16-22(39)15-21-5-1-2-6-23(21)24)34-18-25-28(26)35-30(36-29(25)37-13-7-20(17-33)8-14-37)40-19-31-9-3-11-38(31)12-4-10-31;1-19(37)39-14-6-11-32-28-24-17-33-26(23-16-21(38)15-20-7-2-3-8-22(20)23)25(31)27(24)34-29(35-28)40-18-30-9-4-12-36(30)13-5-10-30/h1-2,5-6,15-16,18,20,39H,3-4,7-14,19H2;2-3,7-8,15-17,38H,4-6,9-14,18H2,1H3,(H,32,34,35)
• InChIKey: KLWKQTDSYQTEKE-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 208.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.24
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?

The IUPAC name of 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile (CID 166140064) is 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile.

What is the SMILES notation for 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?

The canonical SMILES for 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile is CC(=O)OCCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12.N#CC1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1.

What is the InChIKey of 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?

The InChIKey is KLWKQTDSYQTEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2.C30H32FN5O4/c32-26-27(24-16-22(39)15-21-5-1-2-6-23(21)24)34-18-25-28(26)35-30(36-29(25)37-13-7-20(17-33)8-14-37)40-19-31-9-3-11-38(31)12-4-10-31;1-19(37)39-14-6-11-32-28-24-17-33-26(23-16-21(38)15-20-7-2-3-8-22(20)23)25(31)27(24)34-29(35-28)40-18-30-9-4-12-36(30)13-5-10-30/h1-2,5-6,15-16,18,20,39H,3-4,7-14,19H2;2-3,7-8,15-17,38H,4-6,9-14,18H2,1H3,(H,32,34,35).

What are the key properties of 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?

3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 1084.24 g/mol, XLogP of 10.50, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propyl acetate;1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 166140064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).