6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one

C17H22N6O2S — CID 122671877

IUPAC6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
SMILESCCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C17H22N6O2S/c1-4-8-26(25)16-21-14(18-5-2)13-15(22-16)23(17(24)20-13)10-12-7-6-11(3)19-9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,18,21,22)
InChIKeyAOIPJFRADPKAFS-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.82
Rot. Bonds7

About 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one

6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one (PubChem CID 122671877) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one.

Molecular Properties

Compound Name6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
PubChem CID122671877
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
SMILESCCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C17H22N6O2S/c1-4-8-26(25)16-21-14(18-5-2)13-15(22-16)23(17(24)20-13)10-12-7-6-11(3)19-9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,18,21,22)
InChIKeyAOIPJFRADPKAFS-UHFFFAOYSA-N
XLogP1.82
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671734
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671954
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
CID 122671711
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
CID 172861753
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 145185571
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one?
The IUPAC name of 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one (CID 122671877) is 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one.
What is the SMILES notation for 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one?
The canonical SMILES for 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one is CCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.
What is the InChIKey of 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one?
The InChIKey is AOIPJFRADPKAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-4-8-26(25)16-21-14(18-5-2)13-15(22-16)23(17(24)20-13)10-12-7-6-11(3)19-9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,24)(H,18,21,22).
What are the key properties of 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one?
6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one has a molecular weight of 374.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one is sourced from PubChem (CID 122671877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).