(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate

C18H26ClN7O4 — CID 162624283

IUPAC(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
SMILESCn1c(COC(=O)NCCN2CCOCC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H26ClN7O4/c1-24-13(12-30-18(27)20-2-3-25-4-8-28-9-5-25)21-14-15(24)22-17(19)23-16(14)26-6-10-29-11-7-26/h2-12H2,1H3,(H,20,27)
InChIKeyWDBAYDLDRIQWKJ-UHFFFAOYSA-N
MW439.90 g/mol
LogP0.41
Rot. Bonds6

About (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate

(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 162624283) has the molecular formula C18H26ClN7O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
PubChem CID162624283
Molecular FormulaC18H26ClN7O4
Molecular Weight439.90 g/mol
Exact Mass439.17
IUPAC Name(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
SMILESCn1c(COC(=O)NCCN2CCOCC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H26ClN7O4/c1-24-13(12-30-18(27)20-2-3-25-4-8-28-9-5-25)21-14-15(24)22-17(19)23-16(14)26-6-10-29-11-7-26/h2-12H2,1H3,(H,20,27)
InChIKeyWDBAYDLDRIQWKJ-UHFFFAOYSA-N
XLogP0.41
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate (CID 162624283) is (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate is Cn1c(COC(=O)NCCN2CCOCC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is WDBAYDLDRIQWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O4/c1-24-13(12-30-18(27)20-2-3-25-4-8-28-9-5-25)21-14-15(24)22-17(19)23-16(14)26-6-10-29-11-7-26/h2-12H2,1H3,(H,20,27).
What are the key properties of (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate?
(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 439.90 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 162624283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).