6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one

C18H30N6O3 — CID 146188153

IUPAC6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1
InChIInChI=1S/C18H30N6O3/c1-3-4-12(2)27-17-21-15(19)14-16(22-17)24(18(26)20-14)11-13-5-7-23(8-6-13)9-10-25/h12-13,25H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22)/t12-/m0/s1
InChIKeyQJQBRMTZTVDOLW-LBPRGKRZSA-N
MW378.48 g/mol
LogP0.97
Rot. Bonds8

About 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one

6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (PubChem CID 146188153) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
PubChem CID146188153
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1
InChIInChI=1S/C18H30N6O3/c1-3-4-12(2)27-17-21-15(19)14-16(22-17)24(18(26)20-14)11-13-5-7-23(8-6-13)9-10-25/h12-13,25H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22)/t12-/m0/s1
InChIKeyQJQBRMTZTVDOLW-LBPRGKRZSA-N
XLogP0.97
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
CID 25024571
6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44815650
6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44623938
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one
CID 67314393
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
CID 67184163
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (CID 146188153) is 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.
What is the InChIKey of 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The InChIKey is QJQBRMTZTVDOLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-4-12(2)27-17-21-15(19)14-16(22-17)24(18(26)20-14)11-13-5-7-23(8-6-13)9-10-25/h12-13,25H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22)/t12-/m0/s1.
What are the key properties of 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one has a molecular weight of 378.48 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is sourced from PubChem (CID 146188153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).