6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one

C29H38N6O2 — CID 134354625

IUPAC6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCCC[C@@H](CCCCCCCCN)n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H38N6O2/c1-2-12-22(13-8-5-3-4-6-11-20-30)35-28-26(27(31)32-21-33-28)34(29(35)36)23-16-18-25(19-17-23)37-24-14-9-7-10-15-24/h7,9-10,14-19,21-22H,2-6,8,11-13,20,30H2,1H3,(H2,31,32,33)/t22-/m0/s1
InChIKeyRJHMZGUUSBNSIH-QFIPXVFZSA-N
MW502.66 g/mol
LogP5.99
Rot. Bonds14

About 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 134354625) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID134354625
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCCC[C@@H](CCCCCCCCN)n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H38N6O2/c1-2-12-22(13-8-5-3-4-6-11-20-30)35-28-26(27(31)32-21-33-28)34(29(35)36)23-16-18-25(19-17-23)37-24-14-9-7-10-15-24/h7,9-10,14-19,21-22H,2-6,8,11-13,20,30H2,1H3,(H2,31,32,33)/t22-/m0/s1
InChIKeyRJHMZGUUSBNSIH-QFIPXVFZSA-N
XLogP5.99
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one
CID 89455002
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122511868
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 134354625) is 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one is CCC[C@@H](CCCCCCCCN)n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is RJHMZGUUSBNSIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-2-12-22(13-8-5-3-4-6-11-20-30)35-28-26(27(31)32-21-33-28)34(29(35)36)23-16-18-25(19-17-23)37-24-14-9-7-10-15-24/h7,9-10,14-19,21-22H,2-6,8,11-13,20,30H2,1H3,(H2,31,32,33)/t22-/m0/s1.
What are the key properties of 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 502.66 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 134354625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).