tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H21ClFN5O2S — CID 155211353

IUPACtert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C17H21ClFN5O2S/c1-17(2,3)26-16(25)24-7-5-23(6-8-24)14-10-9-20-13(18)11(19)12(10)21-15(22-14)27-4/h9H,5-8H2,1-4H3
InChIKeyQPTGWHMQRJQFRL-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 155211353) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID155211353
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC Nametert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C17H21ClFN5O2S/c1-17(2,3)26-16(25)24-7-5-23(6-8-24)14-10-9-20-13(18)11(19)12(10)21-15(22-14)27-4/h9H,5-8H2,1-4H3
InChIKeyQPTGWHMQRJQFRL-UHFFFAOYSA-N
XLogP3.60
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.60
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 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 155211353) is tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is QPTGWHMQRJQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-17(2,3)26-16(25)24-7-5-23(6-8-24)14-10-9-20-13(18)11(19)12(10)21-15(22-14)27-4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155211353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).