9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one

C21H27ClN6O — CID 59705182

IUPAC9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
SMILESCC1CCCCN1CCCNc1ncc2[nH]c(=O)n(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H27ClN6O/c1-15-7-4-5-11-27(15)12-6-10-23-20-24-13-18-19(26-20)28(21(29)25-18)14-16-8-2-3-9-17(16)22/h2-3,8-9,13,15H,4-7,10-12,14H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyNBTCDLDWLJBQOW-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.50
Rot. Bonds7

About 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one

9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one (PubChem CID 59705182) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
PubChem CID59705182
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
SMILESCC1CCCCN1CCCNc1ncc2[nH]c(=O)n(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H27ClN6O/c1-15-7-4-5-11-27(15)12-6-10-23-20-24-13-18-19(26-20)28(21(29)25-18)14-16-8-2-3-9-17(16)22/h2-3,8-9,13,15H,4-7,10-12,14H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyNBTCDLDWLJBQOW-UHFFFAOYSA-N
XLogP3.50
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
CID 59705246
2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
CID 25121027
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 62710949
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 23601654
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
4-N,4-N-dimethyl-2-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
CID 133383415
4-ethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidin-2-amine
CID 115974404

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one (CID 59705182) is 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one is CC1CCCCN1CCCNc1ncc2[nH]c(=O)n(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one?
The InChIKey is NBTCDLDWLJBQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-15-7-4-5-11-27(15)12-6-10-23-20-24-13-18-19(26-20)28(21(29)25-18)14-16-8-2-3-9-17(16)22/h2-3,8-9,13,15H,4-7,10-12,14H2,1H3,(H,25,29)(H,23,24,26).
What are the key properties of 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one?
9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one has a molecular weight of 414.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one is sourced from PubChem (CID 59705182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).