4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide

C25H32N6O4 — CID 71140553

IUPAC4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(CO)CCN(c2nc(-c3ccc(OC)cc3)c3ncn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C25H32N6O4/c1-26-23(33)25(15-32)10-12-30(13-11-25)24-28-20(17-6-8-18(34-2)9-7-17)21-22(29-24)31(16-27-21)19-5-3-4-14-35-19/h6-9,16,19,32H,3-5,10-15H2,1-2H3,(H,26,33)
InChIKeyLHVZAFLMSGGICD-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.53
Rot. Bonds6

About 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide

4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 71140553) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
PubChem CID71140553
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(CO)CCN(c2nc(-c3ccc(OC)cc3)c3ncn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C25H32N6O4/c1-26-23(33)25(15-32)10-12-30(13-11-25)24-28-20(17-6-8-18(34-2)9-7-17)21-22(29-24)31(16-27-21)19-5-3-4-14-35-19/h6-9,16,19,32H,3-5,10-15H2,1-2H3,(H,26,33)
InChIKeyLHVZAFLMSGGICD-UHFFFAOYSA-N
XLogP2.53
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide (CID 71140553) is 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1(CO)CCN(c2nc(-c3ccc(OC)cc3)c3ncn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is LHVZAFLMSGGICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-26-23(33)25(15-32)10-12-30(13-11-25)24-28-20(17-6-8-18(34-2)9-7-17)21-22(29-24)31(16-27-21)19-5-3-4-14-35-19/h6-9,16,19,32H,3-5,10-15H2,1-2H3,(H,26,33).
What are the key properties of 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide?
4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 71140553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).