5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

C19H22BrClFN5S — CID 170377024

IUPAC5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=CCC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2
InChIInChI=1S/C19H22BrClFN5S/c1-3-5-6-12-11-8-7-10(23-11)9-27(12)18-13-15(24-19(26-18)28-4-2)14(22)17(21)25-16(13)20/h3,10-12,23H,1,4-9H2,2H3/t10-,11+,12-/m1/s1
InChIKeyVYDCWCUQBXKVMS-GRYCIOLGSA-N
MW486.84 g/mol
LogP4.97
Rot. Bonds6

About 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 170377024) has the molecular formula C19H22BrClFN5S and a molecular weight of 486.84 g/mol. Its IUPAC name is 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID170377024
Molecular FormulaC19H22BrClFN5S
Molecular Weight486.84 g/mol
Exact Mass485.05
IUPAC Name5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=CCC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2
InChIInChI=1S/C19H22BrClFN5S/c1-3-5-6-12-11-8-7-10(23-11)9-27(12)18-13-15(24-19(26-18)28-4-2)14(22)17(21)25-16(13)20/h3,10-12,23H,1,4-9H2,2H3/t10-,11+,12-/m1/s1
InChIKeyVYDCWCUQBXKVMS-GRYCIOLGSA-N
XLogP4.97
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (CID 170377024) is 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is C=CCC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2.
What is the InChIKey of 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is VYDCWCUQBXKVMS-GRYCIOLGSA-N. The full InChI is InChI=1S/C19H22BrClFN5S/c1-3-5-6-12-11-8-7-10(23-11)9-27(12)18-13-15(24-19(26-18)28-4-2)14(22)17(21)25-16(13)20/h3,10-12,23H,1,4-9H2,2H3/t10-,11+,12-/m1/s1.
What are the key properties of 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 486.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170377024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).