7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide

C24H31N5O3 — CID 126580594

IUPAC7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCCCn1cnc2c(C3CCOCC3)nc(-c3cccc(O)c3)nc21
InChIInChI=1S/C24H31N5O3/c1-25-20(31)9-4-2-3-5-12-29-16-26-22-21(17-10-13-32-14-11-17)27-23(28-24(22)29)18-7-6-8-19(30)15-18/h6-8,15-17,30H,2-5,9-14H2,1H3,(H,25,31)
InChIKeyURWXALWPNMLFEC-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.79
Rot. Bonds9

About 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide

7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide (PubChem CID 126580594) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide.

Molecular Properties

Compound Name7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide
PubChem CID126580594
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCCCn1cnc2c(C3CCOCC3)nc(-c3cccc(O)c3)nc21
InChIInChI=1S/C24H31N5O3/c1-25-20(31)9-4-2-3-5-12-29-16-26-22-21(17-10-13-32-14-11-17)27-23(28-24(22)29)18-7-6-8-19(30)15-18/h6-8,15-17,30H,2-5,9-14H2,1H3,(H,25,31)
InChIKeyURWXALWPNMLFEC-UHFFFAOYSA-N
XLogP3.79
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
CID 126580548
7-[2-(2-aminopyrimidin-5-yl)-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-hydroxyheptanamide;7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[8-(2,6-dipyrrolidin-1-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-[2-[3-(hydroxymethyl)phenyl]-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-methylheptanamide
CID 161183298
3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
3-(6-morpholin-4-yl-9-piperidin-4-ylpurin-2-yl)phenol
CID 46225280
N-[2-(3-hydroxyphenyl)-9-[(2-methoxyphenyl)methyl]purin-6-yl]formamide
CID 174765910
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256551
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
CID 126580553
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
CID 126580532
methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate
CID 57474819

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide?
The IUPAC name of 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide (CID 126580594) is 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide.
What is the SMILES notation for 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide?
The canonical SMILES for 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide is CNC(=O)CCCCCCn1cnc2c(C3CCOCC3)nc(-c3cccc(O)c3)nc21.
What is the InChIKey of 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide?
The InChIKey is URWXALWPNMLFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-25-20(31)9-4-2-3-5-12-29-16-26-22-21(17-10-13-32-14-11-17)27-23(28-24(22)29)18-7-6-8-19(30)15-18/h6-8,15-17,30H,2-5,9-14H2,1H3,(H,25,31).
What are the key properties of 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide?
7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide has a molecular weight of 437.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide is sourced from PubChem (CID 126580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).