5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

C36H36ClF2N7O3 — CID 171064860

About 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 171064860) has the molecular formula C36H36ClF2N7O3 and a molecular weight of 688.18 g/mol. Its IUPAC name is 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 171064860
• Molecular Formula: C36H36ClF2N7O3
• Molecular Weight: 688.18 g/mol
• Exact Mass: 687.25
• IUPAC Name: 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
• SMILES: CON=C1CCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#CCl)c56)c(F)c4n3)CC2)CC1
• InChI: InChI=1S/C36H36ClF2N7O3/c1-48-44-22-7-12-45(13-8-22)19-36(9-10-36)20-49-35-42-33-28(34(43-35)46-17-23-3-4-24(18-46)41-23)16-40-32(31(33)39)27-15-25(47)14-21-2-5-29(38)26(6-11-37)30(21)27/h2,5,14-16,23-24,41,47H,3-4,7-10,12-13,17-20H2,1H3
• InChIKey: HSAKWEBXYLUIPE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 108.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.18
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (CID 171064860) is 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is CON=C1CCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#CCl)c56)c(F)c4n3)CC2)CC1.

What is the InChIKey of 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is HSAKWEBXYLUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF2N7O3/c1-48-44-22-7-12-45(13-8-22)19-36(9-10-36)20-49-35-42-33-28(34(43-35)46-17-23-3-4-24(18-46)41-23)16-40-32(31(33)39)27-15-25(47)14-21-2-5-29(38)26(6-11-37)30(21)27/h2,5,14-16,23-24,41,47H,3-4,7-10,12-13,17-20H2,1H3.

What are the key properties of 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?

5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 688.18 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloroethynyl)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxyiminopiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171064860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).