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

C18H23ClFN5O2S — CID 154644308

IUPACtert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C18H23ClFN5O2S/c1-10-9-24(17(26)27-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)28-5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyUXGAQGTUJDLPCT-JTQLQIEISA-N
MW427.93 g/mol
LogP3.98
Rot. Bonds2

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

tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 154644308) has the molecular formula C18H23ClFN5O2S and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID154644308
Molecular FormulaC18H23ClFN5O2S
Molecular Weight427.93 g/mol
Exact Mass427.12
IUPAC Nametert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C18H23ClFN5O2S/c1-10-9-24(17(26)27-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)28-5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyUXGAQGTUJDLPCT-JTQLQIEISA-N
XLogP3.98
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.98
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 (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 154644308) is tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is UXGAQGTUJDLPCT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23ClFN5O2S/c1-10-9-24(17(26)27-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)28-5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154644308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).