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

C23H30BrClFN5O3S — CID 169315616

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315616) has the molecular formula C23H30BrClFN5O3S and a molecular weight of 590.95 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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169315616
• Molecular Formula: C23H30BrClFN5O3S
• Molecular Weight: 590.95 g/mol
• Exact Mass: 589.09
• IUPAC Name: tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@@H](O)CC)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C23H30BrClFN5O3S/c1-6-13(32)17-12-9-8-11(31(12)22(33)34-23(3,4)5)10-30(17)20-14-16(27-21(29-20)35-7-2)15(26)19(25)28-18(14)24/h11-13,17,32H,6-10H2,1-5H3/t11-,12+,13+,17+/m1/s1
• InChIKey: SYGVCWQPGXKWBX-XREXNNHRSA-N
• XLogP: 5.42
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-[(1S)-1-hydroxypropyl]-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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315616) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-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-[(1S)-1-hydroxypropyl]-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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@@H](O)CC)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1.

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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SYGVCWQPGXKWBX-XREXNNHRSA-N. The full InChI is InChI=1S/C23H30BrClFN5O3S/c1-6-13(32)17-12-9-8-11(31(12)22(33)34-23(3,4)5)10-30(17)20-14-16(27-21(29-20)35-7-2)15(26)19(25)28-18(14)24/h11-13,17,32H,6-10H2,1-5H3/t11-,12+,13+,17+/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-[(1S)-1-hydroxypropyl]-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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 590.95 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).