[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane

C27H34F3N7O3 — CID 159821022

About [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane (PubChem CID 159821022) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane.

Molecular Properties

• Compound Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane
• PubChem CID: 159821022
• Molecular Formula: C27H34F3N7O3
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.27
• IUPAC Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane
• SMILES: C.O=C(C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCOC4)nc32)CC1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C26H30F3N7O3.CH4/c27-15-9-19(28)22(20(29)10-15)33-26-32-21-11-30-25(31-16-6-8-39-13-16)34-23(21)36(26)17-3-1-14(2-4-17)24(38)35-7-5-18(37)12-35;/h9-11,14,16-18,37H,1-8,12-13H2,(H,32,33)(H,30,31,34);1H4/t14?,16?,17?,18-;/m1./s1
• InChIKey: NMFVXBPSWQNHLP-WRKMCRSUSA-N
• XLogP: 4.15
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane?

The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane (CID 159821022) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane.

What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane?

The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane is C.O=C(C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCOC4)nc32)CC1)N1CC[C@@H](O)C1.

What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane?

The InChIKey is NMFVXBPSWQNHLP-WRKMCRSUSA-N. The full InChI is InChI=1S/C26H30F3N7O3.CH4/c27-15-9-19(28)22(20(29)10-15)33-26-32-21-11-30-25(31-16-6-8-39-13-16)34-23(21)36(26)17-3-1-14(2-4-17)24(38)35-7-5-18(37)12-35;/h9-11,14,16-18,37H,1-8,12-13H2,(H,32,33)(H,30,31,34);1H4/t14?,16?,17?,18-;/m1./s1.

What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane?

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane has a molecular weight of 561.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane is sourced from PubChem (CID 159821022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).