5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine

C27H31N7OS — CID 164585264

About 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine

5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 164585264) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 164585264
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: COC1CCC(Nc2nc(-c3nccn3C)nc3sc(-c4cn(C)cn4)c(C4C=CC=CC4)c23)CC1
• InChI: InChI=1S/C27H31N7OS/c1-33-15-20(29-16-33)23-21(17-7-5-4-6-8-17)22-24(30-18-9-11-19(35-3)12-10-18)31-25(32-27(22)36-23)26-28-13-14-34(26)2/h4-7,13-19H,8-12H2,1-3H3,(H,30,31,32)
• InChIKey: ZXKPQVJAWZGUSL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine (CID 164585264) is 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine is COC1CCC(Nc2nc(-c3nccn3C)nc3sc(-c4cn(C)cn4)c(C4C=CC=CC4)c23)CC1.

What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is ZXKPQVJAWZGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-33-15-20(29-16-33)23-21(17-7-5-4-6-8-17)22-24(30-18-9-11-19(35-3)12-10-18)31-25(32-27(22)36-23)26-28-13-14-34(26)2/h4-7,13-19H,8-12H2,1-3H3,(H,30,31,32).

What are the key properties of 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine?

5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 501.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-2,4-dien-1-yl-N-(4-methoxycyclohexyl)-2-(1-methylimidazol-2-yl)-6-(1-methylimidazol-4-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).