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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Related Compounds

Tenalisib
CID 86291103
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 117779854
N-(2-benzyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-methoxybenzamide
CID 1509330
9-[(2-methoxyphenyl)methyl]-N-methyl-2-propylpurin-6-amine
CID 9818203
2-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11111280
7-(4-methoxyphenyl)-2-[4-(piperidin-1-ylcarbonyl)phenyl]-3H-imidazo[4,5-b]pyridine
CID 16122967
2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609846
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
CID 44565606
N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 44591559
US10399989, Example 54
CID 135356326
4-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)benzaldehyde
CID 15604546

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).