7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

C14H16ClFN4OS — CID 169184888

IUPAC7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12
InChIInChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3
InChIKeyBLQFEGWDGPZQHT-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.54
Rot. Bonds3

About 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 169184888) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
PubChem CID169184888
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12
InChIInChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3
InChIKeyBLQFEGWDGPZQHT-UHFFFAOYSA-N
XLogP3.54
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
2,4,7-Trichloro-8-fluoro-5-methoxy-pyrido[4,3-d]pyrimidine
CID 166069196
4,7-Dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168908143
(7-Chloro-8-fluoro-4-methoxypyrido[4,3-d]pyrimidin-2-yl) thiohypofluorite
CID 169255559
5-Bromo-7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
CID 169314939
7-Chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
CID 169315631
2,4,5-Trichloro-8-fluoro-7-methoxypyrido[4,3-d]pyrimidine
CID 169609459
13-Chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 169610286
4-(2,7-Dichloro-8-fluoro-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658815
4-(2,7-Dichloro-5-ethoxy-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658818
4-(2,7-Dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169659400

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (CID 169184888) is 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is COc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12.
What is the InChIKey of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The InChIKey is BLQFEGWDGPZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 342.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169184888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).