5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

C19H22N4OS — CID 17441653

IUPAC5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyABJICQMNIWRNNC-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.51
Rot. Bonds3

About 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 17441653) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
PubChem CID17441653
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyABJICQMNIWRNNC-UHFFFAOYSA-N
XLogP3.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 2509845
1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611
5-(4-methoxyphenyl)-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)thieno[2,3-d]pyrimidine
CID 8894309
4-(4-methylpiperazin-1-yl)-5-(3,4,5-trimethylphenyl)thieno[2,3-d]pyrimidine
CID 985285
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane
CID 139002066
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide
CID 142701567
5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 2796246
4-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 1224171

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (CID 17441653) is 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is ABJICQMNIWRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 354.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 17441653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).