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

C27H32F3N7O3 — CID 58832841

IUPAC[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESC1C[C@@H](N(C1)C(=O)C2CCC(CC2)NC3=NC=C4C(=N3)N(C(=N4)NC5=C(C=C(C=C5F)F)F)C6CCOC6)CO
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)/t15?,17?,18-,19?/m1/s1
InChIKeyJEGOQDAZDSFJFP-USTDVPIWSA-N
MW559.60 g/mol
LogP3.10
Rot. Bonds7

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

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (PubChem CID 58832841) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.60 g/mol. Its IUPAC name is [(2R)-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[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
PubChem CID58832841
Molecular FormulaC27H32F3N7O3
Molecular Weight559.60 g/mol
Exact Mass559.25
IUPAC Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESC1C[C@@H](N(C1)C(=O)C2CCC(CC2)NC3=NC=C4C(=N3)N(C(=N4)NC5=C(C=C(C=C5F)F)F)C6CCOC6)CO
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)/t15?,17?,18-,19?/m1/s1
InChIKeyJEGOQDAZDSFJFP-USTDVPIWSA-N
XLogP3.10
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity859

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-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 [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (CID 58832841) is [(2R)-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 [(2R)-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 [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone is C1C[C@@H](N(C1)C(=O)C2CCC(CC2)NC3=NC=C4C(=N3)N(C(=N4)NC5=C(C=C(C=C5F)F)F)C6CCOC6)CO.
What is the InChIKey of [(2R)-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-USTDVPIWSA-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)/t15?,17?,18-,19?/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
[(2R)-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 559.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-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 58832841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).