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

C25H28Cl2N8O2 — CID 140709324

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

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 140709324) 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-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 140709324
• Molecular Formula: C25H28Cl2N8O2
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: C[C@@H]1C[C@H](Nc2ncc3nc(Nc4c(Cl)cc(C#N)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)CCO1
• InChI: InChI=1S/C25H28Cl2N8O2/c1-13-8-16(6-7-37-13)31-24-30-12-20-23(34-24)35(17-4-2-15(3-5-17)22(29)36)25(32-20)33-21-18(26)9-14(11-28)10-19(21)27/h9-10,12-13,15-17H,2-8H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13-,15?,16-,17?/m1/s1
• InChIKey: ISDFARUHBUXHSG-CRYBEJKASA-N
• XLogP: 4.94
• 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	4.94
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-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 140709324) is 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is C[C@@H]1C[C@H](Nc2ncc3nc(Nc4c(Cl)cc(C#N)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)CCO1.

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

The InChIKey is ISDFARUHBUXHSG-CRYBEJKASA-N. The full InChI is InChI=1S/C25H28Cl2N8O2/c1-13-8-16(6-7-37-13)31-24-30-12-20-23(34-24)35(17-4-2-15(3-5-17)22(29)36)25(32-20)33-21-18(26)9-14(11-28)10-19(21)27/h9-10,12-13,15-17H,2-8H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13-,15?,16-,17?/m1/s1.

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

4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 543.46 g/mol, XLogP of 4.94, 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-[[(2R,4R)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140709324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).