tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H43ClFN5O3SSi — CID 171485231

About tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171485231) has the molecular formula C29H43ClFN5O3SSi and a molecular weight of 624.30 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171485231
• Molecular Formula: C29H43ClFN5O3SSi
• Molecular Weight: 624.30 g/mol
• Exact Mass: 623.25
• IUPAC Name: tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(SCC3(CO[Si](C)(C)C(C)(C)C)CC3)nc3c(F)c(Cl)ncc13)C2
• InChI: InChI=1S/C29H43ClFN5O3SSi/c1-27(2,3)39-26(37)36-18-9-10-19(36)15-35(14-18)24-20-13-32-23(30)21(31)22(20)33-25(34-24)40-17-29(11-12-29)16-38-41(7,8)28(4,5)6/h13,18-19H,9-12,14-17H2,1-8H3
• InChIKey: NJVUDGDNLKPWJV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.30
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171485231) is tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(SCC3(CO[Si](C)(C)C(C)(C)C)CC3)nc3c(F)c(Cl)ncc13)C2.

What is the InChIKey of tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NJVUDGDNLKPWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClFN5O3SSi/c1-27(2,3)39-26(37)36-18-9-10-19(36)15-35(14-18)24-20-13-32-23(30)21(31)22(20)33-25(34-24)40-17-29(11-12-29)16-38-41(7,8)28(4,5)6/h13,18-19H,9-12,14-17H2,1-8H3.

What are the key properties of tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 624.30 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methylsulfanyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171485231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).