[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

C24H24N6O2 — CID 90656073

IUPAC[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)c1C
InChIInChI=1S/C24H24N6O2/c1-15-4-3-5-19(16(15)2)21-28-22-20(25-14-26-22)23(29-21)27-18-8-6-17(7-9-18)24(31)30-10-12-32-13-11-30/h3-9,14H,10-13H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyPCQHZIRDQUSESK-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.85
Rot. Bonds4

About [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 90656073) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID90656073
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)c1C
InChIInChI=1S/C24H24N6O2/c1-15-4-3-5-19(16(15)2)21-28-22-20(25-14-26-22)23(29-21)27-18-8-6-17(7-9-18)24(31)30-10-12-32-13-11-30/h3-9,14H,10-13H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyPCQHZIRDQUSESK-UHFFFAOYSA-N
XLogP3.85
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 90656073) is [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)c1C.
What is the InChIKey of [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is PCQHZIRDQUSESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15-4-3-5-19(16(15)2)21-28-22-20(25-14-26-22)23(29-21)27-18-8-6-17(7-9-18)24(31)30-10-12-32-13-11-30/h3-9,14H,10-13H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 428.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90656073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).