3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide

C29H46N14O5 — CID 139213424

IUPAC3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide
SMILESCN(C)CCOCCOCCNC(=O)CCn1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2CCC(=O)NCCCCNC=O
InChIInChI=1S/C16H27N7O3.C13H19N7O2/c1-22(2)6-8-26-10-9-25-7-4-18-13(24)3-5-23-12-21-14-15(17)19-11-20-16(14)23;14-12-11-13(18-7-17-12)20(8-19-11)6-3-10(22)16-5-2-1-4-15-9-21/h11-12H,3-10H2,1-2H3,(H,18,24)(H2,17,19,20);7-9H,1-6H2,(H,15,21)(H,16,22)(H2,14,17,18)
InChIKeyLUMRYMJFGFJPSL-UHFFFAOYSA-N
MW670.78 g/mol
LogP-1.05
Rot. Bonds21

About 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide

3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide (PubChem CID 139213424) has the molecular formula C29H46N14O5 and a molecular weight of 670.78 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide
PubChem CID139213424
Molecular FormulaC29H46N14O5
Molecular Weight670.78 g/mol
Exact Mass670.38
IUPAC Name3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide
SMILESCN(C)CCOCCOCCNC(=O)CCn1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2CCC(=O)NCCCCNC=O
InChIInChI=1S/C16H27N7O3.C13H19N7O2/c1-22(2)6-8-26-10-9-25-7-4-18-13(24)3-5-23-12-21-14-15(17)19-11-20-16(14)23;14-12-11-13(18-7-17-12)20(8-19-11)6-3-10(22)16-5-2-1-4-15-9-21/h11-12H,3-10H2,1-2H3,(H,18,24)(H2,17,19,20);7-9H,1-6H2,(H,15,21)(H,16,22)(H2,14,17,18)
InChIKeyLUMRYMJFGFJPSL-UHFFFAOYSA-N
XLogP-1.05
TPSA248.24 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 11597103
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
9-[3-[2-ethoxyethyl(ethyl)amino]propyl]purin-6-amine
CID 63718095
9-[2-(pentylamino)ethyl]purin-6-amine
CID 154003218
2-[2-(6-aminopurin-9-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
CID 102148000
9-[2-[methoxy(methyl)amino]ethyl]purin-6-amine;hydrochloride
CID 88596334
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide?
The IUPAC name of 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide (CID 139213424) is 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide?
The canonical SMILES for 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide is CN(C)CCOCCOCCNC(=O)CCn1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2CCC(=O)NCCCCNC=O.
What is the InChIKey of 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide?
The InChIKey is LUMRYMJFGFJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O3.C13H19N7O2/c1-22(2)6-8-26-10-9-25-7-4-18-13(24)3-5-23-12-21-14-15(17)19-11-20-16(14)23;14-12-11-13(18-7-17-12)20(8-19-11)6-3-10(22)16-5-2-1-4-15-9-21/h11-12H,3-10H2,1-2H3,(H,18,24)(H2,17,19,20);7-9H,1-6H2,(H,15,21)(H,16,22)(H2,14,17,18).
What are the key properties of 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide?
3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide has a molecular weight of 670.78 g/mol, XLogP of -1.05, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-N-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl]propanamide;3-(6-aminopurin-9-yl)-N-(4-formamidobutyl)propanamide is sourced from PubChem (CID 139213424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).