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

C22H28ClFN6O2 — CID 156645563

IUPAC7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESCOC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)C1
InChIInChI=1S/C22H28ClFN6O2/c1-31-15-7-22(5-2-6-30(22)11-15)12-32-21-27-18-16(8-25-19(23)17(18)24)20(28-21)29-9-13-3-4-14(10-29)26-13/h8,13-15,26H,2-7,9-12H2,1H3
InChIKeyNJEOKCNVORKZRE-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.39
Rot. Bonds5

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

7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 156645563) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
PubChem CID156645563
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC Name7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESCOC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)C1
InChIInChI=1S/C22H28ClFN6O2/c1-31-15-7-22(5-2-6-30(22)11-15)12-32-21-27-18-16(8-25-19(23)17(18)24)20(28-21)29-9-13-3-4-14(10-29)26-13/h8,13-15,26H,2-7,9-12H2,1H3
InChIKeyNJEOKCNVORKZRE-UHFFFAOYSA-N
XLogP2.39
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156117468
US11453683, Example 33
CID 156124826
US11453683, Example 98
CID 156124869
US11453683, Example 49
CID 166177431
US20230279025, Example 49
CID 168679303
US20230279025, Example 466
CID 168679342
US11453683, Example 175
CID 156124700
US11453683, Example 285
CID 156124719
US11453683, Example 287
CID 156124720
US11453683, Example 288
CID 156124721
US11453683, Example 289
CID 156124723
US11453683, Example 286
CID 156124726

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 156645563) is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine is COC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)C1.
What is the InChIKey of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is NJEOKCNVORKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c1-31-15-7-22(5-2-6-30(22)11-15)12-32-21-27-18-16(8-25-19(23)17(18)24)20(28-21)29-9-13-3-4-14(10-29)26-13/h8,13-15,26H,2-7,9-12H2,1H3.
What are the key properties of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 462.96 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).