2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide

C21H21N7O3 — CID 57396924

IUPAC2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C21H21N7O3/c1-30-15-7-6-12(8-16(15)31-2)18-19-20(24-11-23-19)28-21(27-18)26-14-5-3-4-13(9-14)25-17(29)10-22/h3-9,11H,10,22H2,1-2H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyZHOWANFERDNTSO-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.68
Rot. Bonds7

About 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide

2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide (PubChem CID 57396924) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide
PubChem CID57396924
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C21H21N7O3/c1-30-15-7-6-12(8-16(15)31-2)18-19-20(24-11-23-19)28-21(27-18)26-14-5-3-4-13(9-14)25-17(29)10-22/h3-9,11H,10,22H2,1-2H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyZHOWANFERDNTSO-UHFFFAOYSA-N
XLogP2.68
TPSA140.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide (CID 57396924) is 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide is COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3nc[nH]c23)cc1OC.
What is the InChIKey of 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZHOWANFERDNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-30-15-7-6-12(8-16(15)31-2)18-19-20(24-11-23-19)28-21(27-18)26-14-5-3-4-13(9-14)25-17(29)10-22/h3-9,11H,10,22H2,1-2H3,(H,25,29)(H2,23,24,26,27,28).
What are the key properties of 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide?
2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 57396924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).