tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H30BrClFN5O2S — CID 169315131

IUPACtert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(CC)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H30BrClFN5O2S/c1-7-12(3)18-14-10-9-13(32(14)23(33)34-24(4,5)6)11-31(18)21-15-17(28-22(30-21)35-8-2)16(27)20(26)29-19(15)25/h13-14,18H,3,7-11H2,1-2,4-6H3/t13-,14+,18+/m1/s1
InChIKeyPBSRTADYVFUFOA-GLJUWKHASA-N
MW586.96 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315131) has the molecular formula C24H30BrClFN5O2S and a molecular weight of 586.96 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315131
Molecular FormulaC24H30BrClFN5O2S
Molecular Weight586.96 g/mol
Exact Mass585.10
IUPAC Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(CC)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H30BrClFN5O2S/c1-7-12(3)18-14-10-9-13(32(14)23(33)34-24(4,5)6)11-31(18)21-15-17(28-22(30-21)35-8-2)16(27)20(26)29-19(15)25/h13-14,18H,3,7-11H2,1-2,4-6H3/t13-,14+,18+/m1/s1
InChIKeyPBSRTADYVFUFOA-GLJUWKHASA-N
XLogP6.61
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315131) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C(CC)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PBSRTADYVFUFOA-GLJUWKHASA-N. The full InChI is InChI=1S/C24H30BrClFN5O2S/c1-7-12(3)18-14-10-9-13(32(14)23(33)34-24(4,5)6)11-31(18)21-15-17(28-22(30-21)35-8-2)16(27)20(26)29-19(15)25/h13-14,18H,3,7-11H2,1-2,4-6H3/t13-,14+,18+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 586.96 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).