4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine

C20H23N3S — CID 91965066

IUPAC4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCCCCC3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C20H23N3S/c1-15-13-17-19(23-11-7-2-3-8-12-23)21-18(22-20(17)24-15)14-16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3
InChIKeyXFGVPISVJBUTKU-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.97
Rot. Bonds3

About 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine

4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine (PubChem CID 91965066) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine
PubChem CID91965066
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCCCCC3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C20H23N3S/c1-15-13-17-19(23-11-7-2-3-8-12-23)21-18(22-20(17)24-15)14-16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3
InChIKeyXFGVPISVJBUTKU-UHFFFAOYSA-N
XLogP4.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-6-ethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 91964847
2-benzyl-6-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 91965038
2-benzyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 91965057
2-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 91965067
2-ethyl-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 50946840
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
2-benzyl-6-ethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 91964873
2-benzyl-N,N-diethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965023
4-(azepan-1-yl)-N-ethyl-6-methylthieno[2,3-d]pyrimidin-2-amine
CID 103323872
4-(4-benzylpiperazin-1-yl)-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965217
2,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 4060720
4-(azetidin-1-yl)-2-chloro-6-methylthieno[2,3-d]pyrimidine
CID 130547955

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine (CID 91965066) is 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(N3CCCCCC3)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is XFGVPISVJBUTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-15-13-17-19(23-11-7-2-3-8-12-23)21-18(22-20(17)24-15)14-16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3.
What are the key properties of 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine?
4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 337.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 91965066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).