ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H30F3N7O — CID 145061306

About ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 145061306) has the molecular formula C23H30F3N7O and a molecular weight of 477.54 g/mol. Its IUPAC name is ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 145061306
• Molecular Formula: C23H30F3N7O
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.25
• IUPAC Name: ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC.CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
• InChI: InChI=1S/C21H24F3N7O.C2H6/c1-10(2)27-20-26-9-16-19(30-20)31(13-5-3-11(4-6-13)18(25)32)21(28-16)29-17-14(23)7-12(22)8-15(17)24;1-2/h7-11,13H,3-6H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30);1-2H3
• InChIKey: RHFRPZFBPKXCQF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 145061306) is ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC.CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1.

What is the InChIKey of ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is RHFRPZFBPKXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O.C2H6/c1-10(2)27-20-26-9-16-19(30-20)31(13-5-3-11(4-6-13)18(25)32)21(28-16)29-17-14(23)7-12(22)8-15(17)24;1-2/h7-11,13H,3-6H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30);1-2H3.

What are the key properties of ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?

ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 145061306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).