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

C20H24Cl2FN5O2 — CID 166069112

IUPACtert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1nc(Cl)c(F)c2nc(Cl)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H24Cl2FN5O2/c1-5-12-13-15(14(23)16(21)24-12)25-18(22)26-17(13)27-8-10-6-7-11(9-27)28(10)19(29)30-20(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyLUOGONLACRXKAH-PHIMTYICSA-N
MW456.35 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166069112) has the molecular formula C20H24Cl2FN5O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166069112
Molecular FormulaC20H24Cl2FN5O2
Molecular Weight456.35 g/mol
Exact Mass455.13
IUPAC Nametert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1nc(Cl)c(F)c2nc(Cl)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H24Cl2FN5O2/c1-5-12-13-15(14(23)16(21)24-12)25-18(22)26-17(13)27-8-10-6-7-11(9-27)28(10)19(29)30-20(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyLUOGONLACRXKAH-PHIMTYICSA-N
XLogP4.62
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-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 (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166069112) is tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-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 (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1nc(Cl)c(F)c2nc(Cl)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LUOGONLACRXKAH-PHIMTYICSA-N. The full InChI is InChI=1S/C20H24Cl2FN5O2/c1-5-12-13-15(14(23)16(21)24-12)25-18(22)26-17(13)27-8-10-6-7-11(9-27)28(10)19(29)30-20(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+.
What are the key properties of tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 456.35 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166069112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).