4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide

C22H21Cl2F3N8O2 — CID 121254559

About 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254559) has the molecular formula C22H21Cl2F3N8O2 and a molecular weight of 557.36 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254559
• Molecular Formula: C22H21Cl2F3N8O2
• Molecular Weight: 557.36 g/mol
• Exact Mass: 556.11
• IUPAC Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: N#Cc1cc(Cl)c(Nc2nc3cnc(NC(CO)C(F)(F)F)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1
• InChI: InChI=1S/C22H21Cl2F3N8O2/c23-13-5-10(7-28)6-14(24)17(13)33-21-31-15-8-30-20(32-16(9-36)22(25,26)27)34-19(15)35(21)12-3-1-11(2-4-12)18(29)37/h5-6,8,11-12,16,36H,1-4,9H2,(H2,29,37)(H,31,33)(H,30,32,34)
• InChIKey: KKULTLMRLOIAGV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 154.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.36
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254559) is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(Cl)c(Nc2nc3cnc(NC(CO)C(F)(F)F)nc3n2C2CCC(C(N)=O)CC2)c(Cl)c1.

What is the InChIKey of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is KKULTLMRLOIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N8O2/c23-13-5-10(7-28)6-14(24)17(13)33-21-31-15-8-30-20(32-16(9-36)22(25,26)27)34-19(15)35(21)12-3-1-11(2-4-12)18(29)37/h5-6,8,11-12,16,36H,1-4,9H2,(H2,29,37)(H,31,33)(H,30,32,34).

What are the key properties of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 557.36 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 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-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).