cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C20H21F3N8O — CID 90158455

IUPACcyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1ncc(-c2nc3c(NC4CCN(C(=O)C5CC5)C4)ncnc3n2CC(F)(F)F)cn1
InChIInChI=1S/C20H21F3N8O/c1-11-24-6-13(7-25-11)17-29-15-16(26-10-27-18(15)31(17)9-20(21,22)23)28-14-4-5-30(8-14)19(32)12-2-3-12/h6-7,10,12,14H,2-5,8-9H2,1H3,(H,26,27,28)
InChIKeyACSQXSUVLREMJO-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.58
Rot. Bonds5

About cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90158455) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90158455
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Namecyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1ncc(-c2nc3c(NC4CCN(C(=O)C5CC5)C4)ncnc3n2CC(F)(F)F)cn1
InChIInChI=1S/C20H21F3N8O/c1-11-24-6-13(7-25-11)17-29-15-16(26-10-27-18(15)31(17)9-20(21,22)23)28-14-4-5-30(8-14)19(32)12-2-3-12/h6-7,10,12,14H,2-5,8-9H2,1H3,(H,26,27,28)
InChIKeyACSQXSUVLREMJO-UHFFFAOYSA-N
XLogP2.58
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]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 cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90158455) is cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is Cc1ncc(-c2nc3c(NC4CCN(C(=O)C5CC5)C4)ncnc3n2CC(F)(F)F)cn1.
What is the InChIKey of cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is ACSQXSUVLREMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-11-24-6-13(7-25-11)17-29-15-16(26-10-27-18(15)31(17)9-20(21,22)23)28-14-4-5-30(8-14)19(32)12-2-3-12/h6-7,10,12,14H,2-5,8-9H2,1H3,(H,26,27,28).
What are the key properties of cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 446.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).