N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide

C27H30N6O3 — CID 126580505

IUPACN-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
SMILESCNC(=O)c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4C(C)C)c2)cc1
InChIInChI=1S/C27H30N6O3/c1-18(2)33-17-29-24-23(30-27(31-25(24)33)32-11-13-35-14-12-32)21-5-4-6-22(15-21)36-16-19-7-9-20(10-8-19)26(34)28-3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,28,34)
InChIKeyISKWEJCCIVILKS-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.85
Rot. Bonds7

About N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide

N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide (PubChem CID 126580505) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
PubChem CID126580505
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
SMILESCNC(=O)c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4C(C)C)c2)cc1
InChIInChI=1S/C27H30N6O3/c1-18(2)33-17-29-24-23(30-27(31-25(24)33)32-11-13-35-14-12-32)21-5-4-6-22(15-21)36-16-19-7-9-20(10-8-19)26(34)28-3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,28,34)
InChIKeyISKWEJCCIVILKS-UHFFFAOYSA-N
XLogP3.85
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The IUPAC name of N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide (CID 126580505) is N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide is CNC(=O)c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4C(C)C)c2)cc1.
What is the InChIKey of N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The InChIKey is ISKWEJCCIVILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(2)33-17-29-24-23(30-27(31-25(24)33)32-11-13-35-14-12-32)21-5-4-6-22(15-21)36-16-19-7-9-20(10-8-19)26(34)28-3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,28,34).
What are the key properties of N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide has a molecular weight of 486.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide is sourced from PubChem (CID 126580505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).