tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H25ClFN5O2S — CID 154644034

IUPACtert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCSc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H25ClFN5O2S/c1-19(2,3)29-18(28)27-10-20(11-27)5-7-26(8-6-20)16-12-9-23-15(21)13(22)14(12)24-17(25-16)30-4/h9H,5-8,10-11H2,1-4H3
InChIKeyDDCDGPLCYUDBDG-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 154644034) has the molecular formula C20H25ClFN5O2S and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID154644034
Molecular FormulaC20H25ClFN5O2S
Molecular Weight453.97 g/mol
Exact Mass453.14
IUPAC Nametert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCSc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H25ClFN5O2S/c1-19(2,3)29-18(28)27-10-20(11-27)5-7-26(8-6-20)16-12-9-23-15(21)13(22)14(12)24-17(25-16)30-4/h9H,5-8,10-11H2,1-4H3
InChIKeyDDCDGPLCYUDBDG-UHFFFAOYSA-N
XLogP4.38
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CSc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is DDCDGPLCYUDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2S/c1-19(2,3)29-18(28)27-10-20(11-27)5-7-26(8-6-20)16-12-9-23-15(21)13(22)14(12)24-17(25-16)30-4/h9H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 154644034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).