tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate

C18H22ClFN4O4S — CID 170726383

IUPACtert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H]3CCCCN3C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C18H22ClFN4O4S/c1-18(2,3)28-17(26)24-8-6-5-7-9(24)27-15-10-12(11(20)13(19)22-15)21-16(29-4)23-14(10)25/h9H,5-8H2,1-4H3,(H,21,23,25)/t9-/m1/s1
InChIKeyUWWJGSQSPHQYPH-SECBINFHSA-N
MW444.92 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate

tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate (PubChem CID 170726383) has the molecular formula C18H22ClFN4O4S and a molecular weight of 444.92 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
PubChem CID170726383
Molecular FormulaC18H22ClFN4O4S
Molecular Weight444.92 g/mol
Exact Mass444.10
IUPAC Nametert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H]3CCCCN3C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C18H22ClFN4O4S/c1-18(2,3)28-17(26)24-8-6-5-7-9(24)27-15-10-12(11(20)13(19)22-15)21-16(29-4)23-14(10)25/h9H,5-8H2,1-4H3,(H,21,23,25)/t9-/m1/s1
InChIKeyUWWJGSQSPHQYPH-SECBINFHSA-N
XLogP3.96
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176778532
tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
CID 177041550
7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane
CID 177041934
(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357216
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 177041954
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane
CID 177041386
tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
CID 156777092
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate (CID 170726383) is tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate is CSc1nc2c(F)c(Cl)nc(O[C@@H]3CCCCN3C(=O)OC(C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate?
The InChIKey is UWWJGSQSPHQYPH-SECBINFHSA-N. The full InChI is InChI=1S/C18H22ClFN4O4S/c1-18(2,3)28-17(26)24-8-6-5-7-9(24)27-15-10-12(11(20)13(19)22-15)21-16(29-4)23-14(10)25/h9H,5-8H2,1-4H3,(H,21,23,25)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 170726383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).