2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine

C14H15Cl2FN4S — CID 164534568

IUPAC2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine
SMILESCSC1CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H15Cl2FN4S/c1-22-8-4-2-3-5-21(7-8)13-9-6-18-12(15)10(17)11(9)19-14(16)20-13/h6,8H,2-5,7H2,1H3
InChIKeyFLEOXHUAWCLIPD-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.19
Rot. Bonds2

About 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine

2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 164534568) has the molecular formula C14H15Cl2FN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine
PubChem CID164534568
Molecular FormulaC14H15Cl2FN4S
Molecular Weight361.27 g/mol
Exact Mass360.04
IUPAC Name2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine
SMILESCSC1CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H15Cl2FN4S/c1-22-8-4-2-3-5-21(7-8)13-9-6-18-12(15)10(17)11(9)19-14(16)20-13/h6,8H,2-5,7H2,1H3
InChIKeyFLEOXHUAWCLIPD-UHFFFAOYSA-N
XLogP4.19
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine (CID 164534568) is 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine is CSC1CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is FLEOXHUAWCLIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN4S/c1-22-8-4-2-3-5-21(7-8)13-9-6-18-12(15)10(17)11(9)19-14(16)20-13/h6,8H,2-5,7H2,1H3.
What are the key properties of 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine?
2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 361.27 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164534568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).