tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C17H19ClFN5O2 — CID 154644018

IUPACtert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ncnc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C17H19ClFN5O2/c1-16(2,3)26-15(25)24-7-17(8-24)5-23(6-17)14-10-4-20-13(18)11(19)12(10)21-9-22-14/h4,9H,5-8H2,1-3H3
InChIKeyOCIKCFCNCVPASD-UHFFFAOYSA-N
MW379.82 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 154644018) has the molecular formula C17H19ClFN5O2 and a molecular weight of 379.82 g/mol. Its IUPAC name is tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID154644018
Molecular FormulaC17H19ClFN5O2
Molecular Weight379.82 g/mol
Exact Mass379.12
IUPAC Nametert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ncnc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C17H19ClFN5O2/c1-16(2,3)26-15(25)24-7-17(8-24)5-23(6-17)14-10-4-20-13(18)11(19)12(10)21-9-22-14/h4,9H,5-8H2,1-3H3
InChIKeyOCIKCFCNCVPASD-UHFFFAOYSA-N
XLogP2.87
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 3-fluoro-3-[[(8-methylpyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 123624300
tert-butyl (3S)-3-fluoro-3-[[(8-methylpyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 130311293
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 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 154643971
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 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 154644034
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 154644018) is tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ncnc3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OCIKCFCNCVPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O2/c1-16(2,3)26-15(25)24-7-17(8-24)5-23(6-17)14-10-4-20-13(18)11(19)12(10)21-9-22-14/h4,9H,5-8H2,1-3H3.
What are the key properties of tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 379.82 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 154644018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).