4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C25H28Cl2N8O2 — CID 175859812

About 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 175859812) has the molecular formula C25H28Cl2N8O2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 175859812
• Molecular Formula: C25H28Cl2N8O2
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: N#Cc1cc(Cl)c(Nc2nc3cnc(N[C@H]4CCCOCC4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
• InChI: InChI=1S/C25H28Cl2N8O2/c26-18-10-14(12-28)11-19(27)21(18)33-25-32-20-13-30-24(31-16-2-1-8-37-9-7-16)34-23(20)35(25)17-5-3-15(4-6-17)22(29)36/h10-11,13,15-17H,1-9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t15?,16-,17?/m0/s1
• InChIKey: SKSWDPWNEMYLSU-CGZBRXJRSA-N
• XLogP: 4.95
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 175859812) is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(Cl)c(Nc2nc3cnc(N[C@H]4CCCOCC4)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.

What is the InChIKey of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is SKSWDPWNEMYLSU-CGZBRXJRSA-N. The full InChI is InChI=1S/C25H28Cl2N8O2/c26-18-10-14(12-28)11-19(27)21(18)33-25-32-20-13-30-24(31-16-2-1-8-37-9-7-16)34-23(20)35(25)17-5-3-15(4-6-17)22(29)36/h10-11,13,15-17H,1-9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t15?,16-,17?/m0/s1.

What are the key properties of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 543.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 175859812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).