1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide

C28H29Cl2N7OS — CID 171532541

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532541) has the molecular formula C28H29Cl2N7OS and a molecular weight of 582.56 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 171532541
• Molecular Formula: C28H29Cl2N7OS
• Molecular Weight: 582.56 g/mol
• Exact Mass: 581.15
• IUPAC Name: 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
• SMILES: CC1(C(N)=O)CCN(c2nc(N3CCSCC3)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H29Cl2N7OS/c1-28(26(31)38)10-12-35(13-11-28)24-22-25(34-27(33-24)36-14-16-39-17-15-36)37(19-8-6-18(29)7-9-19)23(32-22)20-4-2-3-5-21(20)30/h2-9H,10-17H2,1H3,(H2,31,38)
• InChIKey: DGKVBLAHILKEPH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532541) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide is CC1(C(N)=O)CCN(c2nc(N3CCSCC3)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide?

The InChIKey is DGKVBLAHILKEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7OS/c1-28(26(31)38)10-12-35(13-11-28)24-22-25(34-27(33-24)36-14-16-39-17-15-36)37(19-8-6-18(29)7-9-19)23(32-22)20-4-2-3-5-21(20)30/h2-9H,10-17H2,1H3,(H2,31,38).

What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide?

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 582.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).