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

C19H22ClFN6O2S — CID 154644323

IUPACtert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyQTQBZUKRXCMWFF-NSHDSACASA-N
MW452.94 g/mol
LogP3.88
Rot. Bonds3

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

tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154644323) has the molecular formula C19H22ClFN6O2S and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154644323
Molecular FormulaC19H22ClFN6O2S
Molecular Weight452.94 g/mol
Exact Mass452.12
IUPAC Nametert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyQTQBZUKRXCMWFF-NSHDSACASA-N
XLogP3.88
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
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
Tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 154643971
Tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 154644018
Tert-butyl 5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154644032
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
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
CID 154644043
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644066
Acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644124
Tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoro-pyrido[4,3-D]pyrimidin-4-YL)piperazine-1-carboxylate
CID 154644142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (CID 154644323) is tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is QTQBZUKRXCMWFF-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154644323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).