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

C20H23BrClFN4S — CID 174148646

IUPAC5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=C(CC)[C@H]1[C@@H]2CC[C@@H](C2)CN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12
InChIInChI=1S/C20H23BrClFN4S/c1-4-10(3)16-12-7-6-11(8-12)9-27(16)19-13-15(24-20(26-19)28-5-2)14(23)18(22)25-17(13)21/h11-12,16H,3-9H2,1-2H3/t11-,12+,16-/m0/s1
InChIKeyYQTOOUMDIUPCDA-OZVIIMIRSA-N
MW485.85 g/mol
LogP6.26
Rot. Bonds5

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

5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 174148646) has the molecular formula C20H23BrClFN4S and a molecular weight of 485.85 g/mol. Its IUPAC name is 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID174148646
Molecular FormulaC20H23BrClFN4S
Molecular Weight485.85 g/mol
Exact Mass484.05
IUPAC Name5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=C(CC)[C@H]1[C@@H]2CC[C@@H](C2)CN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12
InChIInChI=1S/C20H23BrClFN4S/c1-4-10(3)16-12-7-6-11(8-12)9-27(16)19-13-15(24-20(26-19)28-5-2)14(23)18(22)25-17(13)21/h11-12,16H,3-9H2,1-2H3/t11-,12+,16-/m0/s1
InChIKeyYQTOOUMDIUPCDA-OZVIIMIRSA-N
XLogP6.26
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (CID 174148646) is 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[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-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is C=C(CC)[C@H]1[C@@H]2CC[C@@H](C2)CN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12.
What is the InChIKey of 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is YQTOOUMDIUPCDA-OZVIIMIRSA-N. The full InChI is InChI=1S/C20H23BrClFN4S/c1-4-10(3)16-12-7-6-11(8-12)9-27(16)19-13-15(24-20(26-19)28-5-2)14(23)18(22)25-17(13)21/h11-12,16H,3-9H2,1-2H3/t11-,12+,16-/m0/s1.
What are the key properties of 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 485.85 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1R,2R,5S)-2-but-1-en-2-yl-3-azabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174148646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).