4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide

C25H28N8O2 — CID 90158155

IUPAC4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)N(C)c4ccccc4)CC3)ncnc21
InChIInChI=1S/C25H28N8O2/c1-4-33-22(18-14-26-17(2)27-15-18)30-21-23(33)28-16-29-24(21)35-20-10-12-32(13-11-20)25(34)31(3)19-8-6-5-7-9-19/h5-9,14-16,20H,4,10-13H2,1-3H3
InChIKeyBHXHOQNSZIVOER-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.71
Rot. Bonds5

About 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide

4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide (PubChem CID 90158155) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide
PubChem CID90158155
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)N(C)c4ccccc4)CC3)ncnc21
InChIInChI=1S/C25H28N8O2/c1-4-33-22(18-14-26-17(2)27-15-18)30-21-23(33)28-16-29-24(21)35-20-10-12-32(13-11-20)25(34)31(3)19-8-6-5-7-9-19/h5-9,14-16,20H,4,10-13H2,1-3H3
InChIKeyBHXHOQNSZIVOER-UHFFFAOYSA-N
XLogP3.71
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-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-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide (CID 90158155) is 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide is CCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)N(C)c4ccccc4)CC3)ncnc21.
What is the InChIKey of 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide?
The InChIKey is BHXHOQNSZIVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-4-33-22(18-14-26-17(2)27-15-18)30-21-23(33)28-16-29-24(21)35-20-10-12-32(13-11-20)25(34)31(3)19-8-6-5-7-9-19/h5-9,14-16,20H,4,10-13H2,1-3H3.
What are the key properties of 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide?
4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-N-methyl-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 90158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).