1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

C26H30N8O4 — CID 70683509

IUPAC1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C26H30N8O4/c1-36-20-7-6-17(14-21(20)37-2)22-23-24(29-16-28-23)33-25(32-22)30-18-4-3-5-19(15-18)31-26(35)27-8-9-34-10-12-38-13-11-34/h3-7,14-16H,8-13H2,1-2H3,(H2,27,31,35)(H2,28,29,30,32,33)
InChIKeyDVILUUWSIUVTCY-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.23
Rot. Bonds9

About 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 70683509) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID70683509
Molecular FormulaC26H30N8O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C26H30N8O4/c1-36-20-7-6-17(14-21(20)37-2)22-23-24(29-16-28-23)33-25(32-22)30-18-4-3-5-19(15-18)31-26(35)27-8-9-34-10-12-38-13-11-34/h3-7,14-16H,8-13H2,1-2H3,(H2,27,31,35)(H2,28,29,30,32,33)
InChIKeyDVILUUWSIUVTCY-UHFFFAOYSA-N
XLogP3.23
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 70683509) is 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1OC.
What is the InChIKey of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is DVILUUWSIUVTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-36-20-7-6-17(14-21(20)37-2)22-23-24(29-16-28-23)33-25(32-22)30-18-4-3-5-19(15-18)31-26(35)27-8-9-34-10-12-38-13-11-34/h3-7,14-16H,8-13H2,1-2H3,(H2,27,31,35)(H2,28,29,30,32,33).
What are the key properties of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 518.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 70683509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).