11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane

C22H25N3O3S — CID 139002066

IUPAC11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane
SMILESCOc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1
InChIInChI=1S/C22H25N3O3S/c1-26-17-4-2-16(3-5-17)18-12-29-21-19(18)20(23-15-24-21)25-8-11-28-14-22(13-25)6-9-27-10-7-22/h2-5,12,15H,6-11,13-14H2,1H3
InChIKeyMLMJWVQNIKSRME-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.00
Rot. Bonds3

About 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane

11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane (PubChem CID 139002066) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane.

Molecular Properties

Compound Name11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane
PubChem CID139002066
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane
SMILESCOc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1
InChIInChI=1S/C22H25N3O3S/c1-26-17-4-2-16(3-5-17)18-12-29-21-19(18)20(23-15-24-21)25-8-11-28-14-22(13-25)6-9-27-10-7-22/h2-5,12,15H,6-11,13-14H2,1H3
InChIKeyMLMJWVQNIKSRME-UHFFFAOYSA-N
XLogP4.00
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
CID 17441653
4-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 1224171
5-(4-methoxyphenyl)-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)thieno[2,3-d]pyrimidine
CID 8894309
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611
(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 2509845
4-[5-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 166626749
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
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
7-(3-methoxypyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 84586688

Frequently Asked Questions

What is the IUPAC name of 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane?
The IUPAC name of 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane (CID 139002066) is 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane.
What is the SMILES notation for 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane?
The canonical SMILES for 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane is COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1.
What is the InChIKey of 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane?
The InChIKey is MLMJWVQNIKSRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-26-17-4-2-16(3-5-17)18-12-29-21-19(18)20(23-15-24-21)25-8-11-28-14-22(13-25)6-9-27-10-7-22/h2-5,12,15H,6-11,13-14H2,1H3.
What are the key properties of 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane?
11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane has a molecular weight of 411.53 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane is sourced from PubChem (CID 139002066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).