1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C17H25N5O2 — CID 90166503

IUPAC1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3C)C1
InChIInChI=1S/C17H25N5O2/c1-5-14(23)22-7-6-12(9-22)24-17-15-16(18-10-19-17)21(4)13(20-15)8-11(2)3/h10-12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyBLIKUWWKRGOCGS-LBPRGKRZSA-N
MW331.42 g/mol
LogP1.95
Rot. Bonds5

About 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166503) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166503
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3C)C1
InChIInChI=1S/C17H25N5O2/c1-5-14(23)22-7-6-12(9-22)24-17-15-16(18-10-19-17)21(4)13(20-15)8-11(2)3/h10-12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyBLIKUWWKRGOCGS-LBPRGKRZSA-N
XLogP1.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one 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 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166503) is 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is BLIKUWWKRGOCGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-5-14(23)22-7-6-12(9-22)24-17-15-16(18-10-19-17)21(4)13(20-15)8-11(2)3/h10-12H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 331.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-methyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).