4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride

C19H20Cl2FN3OS — CID 69071071

IUPAC4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride
SMILESCOc1cc(Cl)c(F)cc1-c1nc(N2CCCCCC2)c2sccc2n1.Cl
InChIInChI=1S/C19H19ClFN3OS.ClH/c1-25-16-11-13(20)14(21)10-12(16)18-22-15-6-9-26-17(15)19(23-18)24-7-4-2-3-5-8-24;/h6,9-11H,2-5,7-8H2,1H3;1H
InChIKeyZVDZXCZAYYAHES-UHFFFAOYSA-N
MW428.36 g/mol
LogP5.96
Rot. Bonds3

About 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride

4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride (PubChem CID 69071071) has the molecular formula C19H20Cl2FN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride
PubChem CID69071071
Molecular FormulaC19H20Cl2FN3OS
Molecular Weight428.36 g/mol
Exact Mass427.07
IUPAC Name4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride
SMILESCOc1cc(Cl)c(F)cc1-c1nc(N2CCCCCC2)c2sccc2n1.Cl
InChIInChI=1S/C19H19ClFN3OS.ClH/c1-25-16-11-13(20)14(21)10-12(16)18-22-15-6-9-26-17(15)19(23-18)24-7-4-2-3-5-8-24;/h6,9-11H,2-5,7-8H2,1H3;1H
InChIKeyZVDZXCZAYYAHES-UHFFFAOYSA-N
XLogP5.96
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride (CID 69071071) is 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride is COc1cc(Cl)c(F)cc1-c1nc(N2CCCCCC2)c2sccc2n1.Cl.
What is the InChIKey of 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride?
The InChIKey is ZVDZXCZAYYAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3OS.ClH/c1-25-16-11-13(20)14(21)10-12(16)18-22-15-6-9-26-17(15)19(23-18)24-7-4-2-3-5-8-24;/h6,9-11H,2-5,7-8H2,1H3;1H.
What are the key properties of 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride?
4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride has a molecular weight of 428.36 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 69071071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).