4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

C23H26ClFN8O2 — CID 121254235

About 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 121254235) has the molecular formula C23H26ClFN8O2 and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
• PubChem CID: 121254235
• Molecular Formula: C23H26ClFN8O2
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.19
• IUPAC Name: 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
• SMILES: C[C@@H](CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C)(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C23H26ClFN8O2/c1-12(11-34)29-21-28-10-17-19(32-21)33(14-3-5-23(2,6-4-14)20(27)35)22(30-17)31-18-15(24)7-13(9-26)8-16(18)25/h7-8,10,12,14,34H,3-6,11H2,1-2H3,(H2,27,35)(H,30,31)(H,28,29,32)/t12-,14?,23?/m0/s1
• InChIKey: NITJQRRVLIZKLX-XRMVCHBESA-N
• XLogP: 3.63
• TPSA: 154.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 121254235) is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is C[C@@H](CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C)(C(N)=O)CC3)c2n1.

What is the InChIKey of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?

The InChIKey is NITJQRRVLIZKLX-XRMVCHBESA-N. The full InChI is InChI=1S/C23H26ClFN8O2/c1-12(11-34)29-21-28-10-17-19(32-21)33(14-3-5-23(2,6-4-14)20(27)35)22(30-17)31-18-15(24)7-13(9-26)8-16(18)25/h7-8,10,12,14,34H,3-6,11H2,1-2H3,(H2,27,35)(H,30,31)(H,28,29,32)/t12-,14?,23?/m0/s1.

What are the key properties of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 121254235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).