[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone

C27H32F3N7O3 — CID 76572968

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1)N1CCCC1CO
InChIInChI=1S/C27H32F3N7O3/c28-16-10-20(29)23(21(30)11-16)34-27-33-22-12-31-26(35-24(22)37(27)19-7-9-40-14-19)32-17-5-3-15(4-6-17)25(39)36-8-1-2-18(36)13-38/h10-12,15,17-19,38H,1-9,13-14H2,(H,33,34)(H,31,32,35)
InChIKeyJEGOQDAZDSFJFP-UHFFFAOYSA-N
MW559.59 g/mol
LogP3.90
Rot. Bonds7

About [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (PubChem CID 76572968) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
PubChem CID76572968
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1)N1CCCC1CO
InChIInChI=1S/C27H32F3N7O3/c28-16-10-20(29)23(21(30)11-16)34-27-33-22-12-31-26(35-24(22)37(27)19-7-9-40-14-19)32-17-5-3-15(4-6-17)25(39)36-8-1-2-18(36)13-38/h10-12,15,17-19,38H,1-9,13-14H2,(H,33,34)(H,31,32,35)
InChIKeyJEGOQDAZDSFJFP-UHFFFAOYSA-N
XLogP3.90
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (CID 76572968) is [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone is O=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1)N1CCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is JEGOQDAZDSFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c28-16-10-20(29)23(21(30)11-16)34-27-33-22-12-31-26(35-24(22)37(27)19-7-9-40-14-19)32-17-5-3-15(4-6-17)25(39)36-8-1-2-18(36)13-38/h10-12,15,17-19,38H,1-9,13-14H2,(H,33,34)(H,31,32,35).
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 559.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 76572968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).