4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide

C33H34N8O2 — CID 134275916

IUPAC4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide
SMILESCC1(C)C2=C/C(=N/CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21
InChIInChI=1S/C33H34N8O2/c1-33(2)26-15-24(34)11-9-22(26)14-23-10-12-25(16-27(23)33)36-13-3-4-28(42)37-17-20-5-7-21(8-6-20)18-43-31-29-30(39-19-38-29)40-32(35)41-31/h5-12,14-16,19H,3-4,13,17-18,34H2,1-2H3,(H,37,42)(H3,35,38,39,40,41)/b36-25+
InChIKeyRMKSDJRJERYYBT-YRRMYEEHSA-N
MW574.69 g/mol
LogP4.80
Rot. Bonds9

About 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide

4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide (PubChem CID 134275916) has the molecular formula C33H34N8O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide
PubChem CID134275916
Molecular FormulaC33H34N8O2
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide
SMILESCC1(C)C2=C/C(=N/CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21
InChIInChI=1S/C33H34N8O2/c1-33(2)26-15-24(34)11-9-22(26)14-23-10-12-25(16-27(23)33)36-13-3-4-28(42)37-17-20-5-7-21(8-6-20)18-43-31-29-30(39-19-38-29)40-32(35)41-31/h5-12,14-16,19H,3-4,13,17-18,34H2,1-2H3,(H,37,42)(H3,35,38,39,40,41)/b36-25+
InChIKeyRMKSDJRJERYYBT-YRRMYEEHSA-N
XLogP4.80
TPSA157.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide?
The IUPAC name of 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide (CID 134275916) is 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide.
What is the SMILES notation for 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide?
The canonical SMILES for 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide is CC1(C)C2=C/C(=N/CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C=CC2=Cc2ccc(N)cc21.
What is the InChIKey of 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide?
The InChIKey is RMKSDJRJERYYBT-YRRMYEEHSA-N. The full InChI is InChI=1S/C33H34N8O2/c1-33(2)26-15-24(34)11-9-22(26)14-23-10-12-25(16-27(23)33)36-13-3-4-28(42)37-17-20-5-7-21(8-6-20)18-43-31-29-30(39-19-38-29)40-32(35)41-31/h5-12,14-16,19H,3-4,13,17-18,34H2,1-2H3,(H,37,42)(H3,35,38,39,40,41)/b36-25+.
What are the key properties of 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide?
4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide has a molecular weight of 574.69 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-9,9-dimethylanthracen-2-ylidene)amino]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]butanamide is sourced from PubChem (CID 134275916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).