[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C22H28N8O2 — CID 90168937

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-3-30-20(16-10-23-14(2)24-11-16)28-18-19(25-13-26-21(18)30)27-17-4-7-29(12-17)22(31)15-5-8-32-9-6-15/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyREKZULRBVKCCEI-KRWDZBQOSA-N
MW436.52 g/mol
LogP2.05
Rot. Bonds5

About [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 90168937) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID90168937
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-3-30-20(16-10-23-14(2)24-11-16)28-18-19(25-13-26-21(18)30)27-17-4-7-29(12-17)22(31)15-5-8-32-9-6-15/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyREKZULRBVKCCEI-KRWDZBQOSA-N
XLogP2.05
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-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 [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 90168937) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is REKZULRBVKCCEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-3-30-20(16-10-23-14(2)24-11-16)28-18-19(25-13-26-21(18)30)27-17-4-7-29(12-17)22(31)15-5-8-32-9-6-15/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 436.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 90168937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).