4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile

C34H31F2N7O2 — CID 168912427

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile (PubChem CID 168912427) has the molecular formula C34H31F2N7O2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile
• PubChem CID: 168912427
• Molecular Formula: C34H31F2N7O2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.25
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cnc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3C#N)c12
• InChI: InChI=1S/C34H31F2N7O2/c1-2-24-28(36)7-4-19-10-23(44)11-25(29(19)24)27-14-38-31-30(26(27)13-37)40-33(41-32(31)42-16-21-5-6-22(17-42)39-21)45-18-34-8-3-9-43(34)15-20(35)12-34/h1,4,7,10-11,14,20-22,39,44H,3,5-6,8-9,12,15-18H2
• InChIKey: KZJUIFOGBRNQOV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 110.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile (CID 168912427) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3cnc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3C#N)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile?

The InChIKey is KZJUIFOGBRNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N7O2/c1-2-24-28(36)7-4-19-10-23(44)11-25(29(19)24)27-14-38-31-30(26(27)13-37)40-33(41-32(31)42-16-21-5-6-22(17-42)39-21)45-18-34-8-3-9-43(34)15-20(35)12-34/h1,4,7,10-11,14,20-22,39,44H,3,5-6,8-9,12,15-18H2.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile has a molecular weight of 607.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 168912427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).