6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one

C26H24N6O3 — CID 89455002

IUPAC6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one
SMILESC#CC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H24N6O3/c1-2-22(33)30-14-12-18(13-15-30)16-31-25-23(24(27)28-17-29-25)32(26(31)34)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H2,27,28,29)
InChIKeyWUXPFKYFMOZHRI-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.83
Rot. Bonds5

About 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one

6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one (PubChem CID 89455002) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one
PubChem CID89455002
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one
SMILESC#CC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H24N6O3/c1-2-22(33)30-14-12-18(13-15-30)16-31-25-23(24(27)28-17-29-25)32(26(31)34)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H2,27,28,29)
InChIKeyWUXPFKYFMOZHRI-UHFFFAOYSA-N
XLogP2.83
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]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

(Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile
CID 122511486
2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 122511903
(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile
CID 122511470
(Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122511457
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile
CID 122511736
(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
CID 122511602
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
CID 122511842
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one?
The IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one (CID 89455002) is 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one.
What is the SMILES notation for 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one?
The canonical SMILES for 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one is C#CC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one?
The InChIKey is WUXPFKYFMOZHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-2-22(33)30-14-12-18(13-15-30)16-31-25-23(24(27)28-17-29-25)32(26(31)34)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H2,27,28,29).
What are the key properties of 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one?
6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one has a molecular weight of 468.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-phenoxyphenyl)-9-[(1-prop-2-ynoylpiperidin-4-yl)methyl]purin-8-one is sourced from PubChem (CID 89455002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).