4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C35H35FN6O2 — CID 164922649

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 164922649) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 164922649
• Molecular Formula: C35H35FN6O2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C/C(=C\C)C6)nc4c3F)c12
• InChI: InChI=1S/C35H35FN6O2/c1-3-21-15-35(11-6-12-42(35)17-21)20-44-34-39-32-28(33(40-34)41-18-24-9-10-25(19-41)38-24)16-37-31(30(32)36)27-14-26(43)13-23-8-5-7-22(4-2)29(23)27/h2-3,5,7-8,13-14,16,24-25,38,43H,6,9-12,15,17-20H2,1H3/b21-3-
• InChIKey: XOLGMWJCJMCIGA-OSSHXBFKSA-N
• XLogP: 5.18
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 164922649) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C/C(=C\C)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is XOLGMWJCJMCIGA-OSSHXBFKSA-N. The full InChI is InChI=1S/C35H35FN6O2/c1-3-21-15-35(11-6-12-42(35)17-21)20-44-34-39-32-28(33(40-34)41-18-24-9-10-25(19-41)38-24)16-37-31(30(32)36)27-14-26(43)13-23-8-5-7-22(4-2)29(23)27/h2-3,5,7-8,13-14,16,24-25,38,43H,6,9-12,15,17-20H2,1H3/b21-3-.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 590.70 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 164922649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).