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

C18H23ClFN5O2S — CID 154644489

IUPACtert-butyl 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)CC2C)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
InChIKeyUXGAQGTUJDLPCT-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.98
Rot. Bonds2

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

tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 154644489) has the molecular formula C18H23ClFN5O2S and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID154644489
Molecular FormulaC18H23ClFN5O2S
Molecular Weight427.93 g/mol
Exact Mass427.12
IUPAC Nametert-butyl 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)CC2C)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
InChIKeyUXGAQGTUJDLPCT-UHFFFAOYSA-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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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
4-(6-Fluoro-4-pyrido[3,4-d]pyrimidinyl)-1-piperazinecarboxylic acid tert-butyl ester
CID 11393449
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
Tert-butyl 3-fluoro-3-[[(8-methylpyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 123624300
tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227033
tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227037
tert-butyl (3S)-3-fluoro-3-[[(8-methylpyrido[4,3-d]pyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 130311293
Tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345957
Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235109
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 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154643835
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 154644489) is tert-butyl 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 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 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)CC2C)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)-3-methylpiperazine-1-carboxylate?
The InChIKey is UXGAQGTUJDLPCT-UHFFFAOYSA-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.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl 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 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154644489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).