N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide

C21H25N7O2 — CID 23645300

IUPACN-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCOCCNc1nc(-c2ccc(C(=O)NCCC#N)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C21H25N7O2/c1-14(2)28-13-25-17-19(23-11-12-30-3)26-18(27-20(17)28)15-5-7-16(8-6-15)21(29)24-10-4-9-22/h5-8,13-14H,4,10-12H2,1-3H3,(H,24,29)(H,23,26,27)
InChIKeyIXMZVTJMZXKFCC-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.78
Rot. Bonds9

About N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide

N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide (PubChem CID 23645300) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
PubChem CID23645300
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCOCCNc1nc(-c2ccc(C(=O)NCCC#N)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C21H25N7O2/c1-14(2)28-13-25-17-19(23-11-12-30-3)26-18(27-20(17)28)15-5-7-16(8-6-15)21(29)24-10-4-9-22/h5-8,13-14H,4,10-12H2,1-3H3,(H,24,29)(H,23,26,27)
InChIKeyIXMZVTJMZXKFCC-UHFFFAOYSA-N
XLogP2.78
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Benzamidopurine
CID 97075
N-butyl-3-((6-(9H-purin-6-ylamino)hexanoyl)amino)benzamide
CID 24893974
7-[2-(3-acetamidophenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118374539
3-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374540
4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
CID 118627731
[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
CID 646253
{4-[2-(3-Morpholin-4-yl-propylamino)-9-phenyl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762175
4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}-N-methylbenzamide
CID 23645299
methyl N-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)carbamate
CID 23645301
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
CID 10270750

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide (CID 23645300) is N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide is COCCNc1nc(-c2ccc(C(=O)NCCC#N)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The InChIKey is IXMZVTJMZXKFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14(2)28-13-25-17-19(23-11-12-30-3)26-18(27-20(17)28)15-5-7-16(8-6-15)21(29)24-10-4-9-22/h5-8,13-14H,4,10-12H2,1-3H3,(H,24,29)(H,23,26,27).
What are the key properties of N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide has a molecular weight of 407.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide is sourced from PubChem (CID 23645300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).