cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C21H26N8O — CID 90168940

IUPACcyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIInChI=1S/C21H26N8O/c1-3-29-19(15-9-22-13(2)23-10-15)27-17-18(24-12-25-20(17)29)26-16-7-8-28(11-16)21(30)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyJLHUINFRYGKMQX-INIZCTEOSA-N
MW406.49 g/mol
LogP2.42
Rot. Bonds5

About cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168940) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168940
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Namecyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIInChI=1S/C21H26N8O/c1-3-29-19(15-9-22-13(2)23-10-15)27-17-18(24-12-25-20(17)29)26-16-7-8-28(11-16)21(30)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyJLHUINFRYGKMQX-INIZCTEOSA-N
XLogP2.42
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)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 cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168940) is cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21.
What is the InChIKey of cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is JLHUINFRYGKMQX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N8O/c1-3-29-19(15-9-22-13(2)23-10-15)27-17-18(24-12-25-20(17)29)26-16-7-8-28(11-16)21(30)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).