2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide

C21H20N6O2 — CID 155535647

IUPAC2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
SMILESCOc1ccccc1C(=O)Nc1nc(NCc2ccc(C)cc2)c2[nH]cnc2n1
InChIInChI=1S/C21H20N6O2/c1-13-7-9-14(10-8-13)11-22-18-17-19(24-12-23-17)26-21(25-18)27-20(28)15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeyCCYCEKSAJGKTNE-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.53
Rot. Bonds6

About 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide

2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide (PubChem CID 155535647) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
PubChem CID155535647
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
SMILESCOc1ccccc1C(=O)Nc1nc(NCc2ccc(C)cc2)c2[nH]cnc2n1
InChIInChI=1S/C21H20N6O2/c1-13-7-9-14(10-8-13)11-22-18-17-19(24-12-23-17)26-21(25-18)27-20(28)15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeyCCYCEKSAJGKTNE-UHFFFAOYSA-N
XLogP3.53
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide (CID 155535647) is 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide is COc1ccccc1C(=O)Nc1nc(NCc2ccc(C)cc2)c2[nH]cnc2n1.
What is the InChIKey of 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide?
The InChIKey is CCYCEKSAJGKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-7-9-14(10-8-13)11-22-18-17-19(24-12-23-17)26-21(25-18)27-20(28)15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H3,22,23,24,25,26,27,28).
What are the key properties of 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide?
2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide has a molecular weight of 388.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide is sourced from PubChem (CID 155535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).