3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide

C17H18N6O3 — CID 155537972

IUPAC3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc(N3CCOCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C17H18N6O3/c1-25-12-4-2-3-11(9-12)16(24)22-17-20-14-13(18-10-19-14)15(21-17)23-5-7-26-8-6-23/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20,21,22,24)
InChIKeyFCKXYVUWMSUMEM-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.45
Rot. Bonds4

About 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide

3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide (PubChem CID 155537972) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
PubChem CID155537972
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc(N3CCOCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C17H18N6O3/c1-25-12-4-2-3-11(9-12)16(24)22-17-20-14-13(18-10-19-14)15(21-17)23-5-7-26-8-6-23/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20,21,22,24)
InChIKeyFCKXYVUWMSUMEM-UHFFFAOYSA-N
XLogP1.45
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide?
The IUPAC name of 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide (CID 155537972) is 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide is COc1cccc(C(=O)Nc2nc(N3CCOCC3)c3[nH]cnc3n2)c1.
What is the InChIKey of 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide?
The InChIKey is FCKXYVUWMSUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-25-12-4-2-3-11(9-12)16(24)22-17-20-14-13(18-10-19-14)15(21-17)23-5-7-26-8-6-23/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20,21,22,24).
What are the key properties of 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide?
3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide has a molecular weight of 354.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide is sourced from PubChem (CID 155537972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).