N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C27H29FN7O5- — CID 163988985

About N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 163988985) has the molecular formula C27H29FN7O5- and a molecular weight of 550.57 g/mol. Its IUPAC name is N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 163988985
• Molecular Formula: C27H29FN7O5-
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-n2c(=O)n(C3CCC(N([O-])OC)CC3)c3ncnc(N)c32)cc1
• InChI: InChI=1S/C27H29FN7O5/c1-39-22-12-5-17(28)13-21(22)26(36)30-14-16-3-6-18(7-4-16)33-23-24(29)31-15-32-25(23)34(27(33)37)19-8-10-20(11-9-19)35(38)40-2/h3-7,12-13,15,19-20H,8-11,14H2,1-2H3,(H,30,36)(H2,29,31,32)/q-1
• InChIKey: JOHVFOXUJFKGHZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 163988985) is N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-n2c(=O)n(C3CCC(N([O-])OC)CC3)c3ncnc(N)c32)cc1.

What is the InChIKey of N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is JOHVFOXUJFKGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN7O5/c1-39-22-12-5-17(28)13-21(22)26(36)30-14-16-3-6-18(7-4-16)33-23-24(29)31-15-32-25(23)34(27(33)37)19-8-10-20(11-9-19)35(38)40-2/h3-7,12-13,15,19-20H,8-11,14H2,1-2H3,(H,30,36)(H2,29,31,32)/q-1.

What are the key properties of N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 550.57 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 163988985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).