9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one

C18H21ClN6O — CID 59705191

IUPAC9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNCC3)nc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN6O/c19-14-3-1-2-13(8-14)11-25-16-15(23-18(25)26)10-22-17(24-16)21-9-12-4-6-20-7-5-12/h1-3,8,10,12,20H,4-7,9,11H2,(H,23,26)(H,21,22,24)
InChIKeyCUQGJZYVYBPXPZ-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.23
Rot. Bonds5

About 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one

9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one (PubChem CID 59705191) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
PubChem CID59705191
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNCC3)nc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN6O/c19-14-3-1-2-13(8-14)11-25-16-15(23-18(25)26)10-22-17(24-16)21-9-12-4-6-20-7-5-12/h1-3,8,10,12,20H,4-7,9,11H2,(H,23,26)(H,21,22,24)
InChIKeyCUQGJZYVYBPXPZ-UHFFFAOYSA-N
XLogP2.23
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one (CID 59705191) is 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCC3CCNCC3)nc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one?
The InChIKey is CUQGJZYVYBPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c19-14-3-1-2-13(8-14)11-25-16-15(23-18(25)26)10-22-17(24-16)21-9-12-4-6-20-7-5-12/h1-3,8,10,12,20H,4-7,9,11H2,(H,23,26)(H,21,22,24).
What are the key properties of 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one?
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one has a molecular weight of 372.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 59705191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).