tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate

C19H24ClN5O3 — CID 166539573

IUPACtert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOc1cc2ncnc(Cl)c2nc1N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C19H24ClN5O3/c1-18(2,3)28-17(26)25-8-7-24(10-19(25)5-6-19)16-13(27-4)9-12-14(23-16)15(20)22-11-21-12/h9,11H,5-8,10H2,1-4H3
InChIKeyYLPSOOOYFYQYQW-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 166539573) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID166539573
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOc1cc2ncnc(Cl)c2nc1N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C19H24ClN5O3/c1-18(2,3)28-17(26)25-8-7-24(10-19(25)5-6-19)16-13(27-4)9-12-14(23-16)15(20)22-11-21-12/h9,11H,5-8,10H2,1-4H3
InChIKeyYLPSOOOYFYQYQW-UHFFFAOYSA-N
XLogP3.28
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 166539573) is tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate is COc1cc2ncnc(Cl)c2nc1N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1.
What is the InChIKey of tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is YLPSOOOYFYQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-18(2,3)28-17(26)25-8-7-24(10-19(25)5-6-19)16-13(27-4)9-12-14(23-16)15(20)22-11-21-12/h9,11H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 166539573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).