6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

C26H24N6O3 — CID 89455222

IUPAC6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24N6O3/c1-2-7-22(33)30-15-6-8-19(16-30)32-25-23(24(27)28-17-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKeyBYZCNAKZYXERPN-LJQANCHMSA-N
MW468.52 g/mol
LogP3.14
Rot. Bonds4

About 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 89455222) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID89455222
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24N6O3/c1-2-7-22(33)30-15-6-8-19(16-30)32-25-23(24(27)28-17-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKeyBYZCNAKZYXERPN-LJQANCHMSA-N
XLogP3.14
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 89455222) is 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is CC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is BYZCNAKZYXERPN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-2-7-22(33)30-15-6-8-19(16-30)32-25-23(24(27)28-17-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1.
What are the key properties of 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 468.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R)-1-but-2-ynoylpiperidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 89455222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).