[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone

C26H32F3N7O3 — CID 76572988

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCCC4CO)CC3)c2n1
InChIInChI=1S/C26H32F3N7O3/c1-14(2)31-24-30-12-20-22(34-24)36(25(32-20)33-21-18(28)10-15(27)11-19(21)29)16-5-7-26(39,8-6-16)23(38)35-9-3-4-17(35)13-37/h10-12,14,16-17,37,39H,3-9,13H2,1-2H3,(H,32,33)(H,30,31,34)
InChIKeySBMCESQYUVSYEC-UHFFFAOYSA-N
MW547.58 g/mol
LogP3.64
Rot. Bonds7

About [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone (PubChem CID 76572988) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
PubChem CID76572988
Molecular FormulaC26H32F3N7O3
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCCC4CO)CC3)c2n1
InChIInChI=1S/C26H32F3N7O3/c1-14(2)31-24-30-12-20-22(34-24)36(25(32-20)33-21-18(28)10-15(27)11-19(21)29)16-5-7-26(39,8-6-16)23(38)35-9-3-4-17(35)13-37/h10-12,14,16-17,37,39H,3-9,13H2,1-2H3,(H,32,33)(H,30,31,34)
InChIKeySBMCESQYUVSYEC-UHFFFAOYSA-N
XLogP3.64
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone (CID 76572988) is [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone is CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCCC4CO)CC3)c2n1.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The InChIKey is SBMCESQYUVSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-14(2)31-24-30-12-20-22(34-24)36(25(32-20)33-21-18(28)10-15(27)11-19(21)29)16-5-7-26(39,8-6-16)23(38)35-9-3-4-17(35)13-37/h10-12,14,16-17,37,39H,3-9,13H2,1-2H3,(H,32,33)(H,30,31,34).
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone has a molecular weight of 547.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone is sourced from PubChem (CID 76572988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).