2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one

C11H12ClN5O2 — CID 88581581

IUPAC2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
SMILESCn1c(=O)n(C(=O)N2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H12ClN5O2/c1-15-7-6-13-9(12)14-8(7)17(10(15)18)11(19)16-4-2-3-5-16/h6H,2-5H2,1H3
InChIKeyPOQBMKPHWAYXKN-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.85
Rot. Bonds

About 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one

2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one (PubChem CID 88581581) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
PubChem CID88581581
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
SMILESCn1c(=O)n(C(=O)N2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H12ClN5O2/c1-15-7-6-13-9(12)14-8(7)17(10(15)18)11(19)16-4-2-3-5-16/h6H,2-5H2,1H3
InChIKeyPOQBMKPHWAYXKN-UHFFFAOYSA-N
XLogP0.85
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-7-(pyrrolidine-1-carbonyl)purin-8-one
CID 142742460
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
CID 175142908
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
CID 162717769
(2-chloropyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 154746917
1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone
CID 114239506
azetidin-1-yl-(2-chloropyrimidin-5-yl)methanone
CID 130550489
2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
CID 172635974
N,N,7-trimethyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-9-carboxamide
CID 51034092
(2-chloropurin-9-yl)-(1-methylpyrrolidin-2-yl)methanone
CID 143377546
methyl 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one (CID 88581581) is 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one is Cn1c(=O)n(C(=O)N2CCCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one?
The InChIKey is POQBMKPHWAYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-15-7-6-13-9(12)14-8(7)17(10(15)18)11(19)16-4-2-3-5-16/h6H,2-5H2,1H3.
What are the key properties of 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one?
2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one has a molecular weight of 281.70 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one is sourced from PubChem (CID 88581581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).