tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C18H19Cl3FN5O2 — CID 167294102

IUPACtert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)nc(Cl)c13)C2
InChIInChI=1S/C18H19Cl3FN5O2/c1-18(2,3)29-17(28)27-8-4-5-9(27)7-26(6-8)15-10-12(23-16(21)25-15)11(22)14(20)24-13(10)19/h8-9H,4-7H2,1-3H3
InChIKeyPUSCWKBBUHUCTO-UHFFFAOYSA-N
MW462.74 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167294102) has the molecular formula C18H19Cl3FN5O2 and a molecular weight of 462.74 g/mol. Its IUPAC name is tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167294102
Molecular FormulaC18H19Cl3FN5O2
Molecular Weight462.74 g/mol
Exact Mass461.06
IUPAC Nametert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)nc(Cl)c13)C2
InChIInChI=1S/C18H19Cl3FN5O2/c1-18(2,3)29-17(28)27-8-4-5-9(27)7-26(6-8)15-10-12(23-16(21)25-15)11(22)14(20)24-13(10)19/h8-9H,4-7H2,1-3H3
InChIKeyPUSCWKBBUHUCTO-UHFFFAOYSA-N
XLogP4.71
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.74
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643833
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969
Tert-butyl 5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154644032
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
CID 154644043
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644066
Acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644124
Tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoro-pyrido[4,3-D]pyrimidin-4-YL)piperazine-1-carboxylate
CID 154644142
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 154644162
tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 154644192
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167294102) is tert-butyl 3-(2,5,7-trichloro-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-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2,5,7-trichloro-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(Cl)nc3c(F)c(Cl)nc(Cl)c13)C2.
What is the InChIKey of tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PUSCWKBBUHUCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3FN5O2/c1-18(2,3)29-17(28)27-8-4-5-9(27)7-26(6-8)15-10-12(23-16(21)25-15)11(22)14(20)24-13(10)19/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 462.74 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167294102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).