4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine

C28H35ClN4OS — CID 155004901

About 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine

4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine (PubChem CID 155004901) has the molecular formula C28H35ClN4OS and a molecular weight of 511.14 g/mol. Its IUPAC name is 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine
• PubChem CID: 155004901
• Molecular Formula: C28H35ClN4OS
• Molecular Weight: 511.14 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(C(C)N4CC5C(C4)C5(C)C)sc23)c1OC1CCC(C)NC1
• InChI: InChI=1S/C28H35ClN4OS/c1-15-8-18(29)9-20(26(15)34-19-7-6-16(2)30-11-19)25-27-23(31-14-32-25)10-24(35-27)17(3)33-12-21-22(13-33)28(21,4)5/h8-10,14,16-17,19,21-22,30H,6-7,11-13H2,1-5H3
• InChIKey: BDXSSQYMVNLWMN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.14
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine?

The IUPAC name of 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine (CID 155004901) is 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine.

What is the SMILES notation for 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine?

The canonical SMILES for 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine is Cc1cc(Cl)cc(-c2ncnc3cc(C(C)N4CC5C(C4)C5(C)C)sc23)c1OC1CCC(C)NC1.

What is the InChIKey of 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine?

The InChIKey is BDXSSQYMVNLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4OS/c1-15-8-18(29)9-20(26(15)34-19-7-6-16(2)30-11-19)25-27-23(31-14-32-25)10-24(35-27)17(3)33-12-21-22(13-33)28(21,4)5/h8-10,14,16-17,19,21-22,30H,6-7,11-13H2,1-5H3.

What are the key properties of 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine?

4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine has a molecular weight of 511.14 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-3-methyl-2-(6-methylpiperidin-3-yl)oxyphenyl]-6-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 155004901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).