N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine

C31H50N10 — CID 142588363

IUPACN-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIInChI=1S/C31H50N10/c1-5-36-16-18-38(19-17-36)14-9-15-41-25-33-28-29(40-22-20-37(6-2)21-23-40)34-31(35-30(28)41)32-24-26-10-12-27(13-11-26)39(7-3)8-4/h10-13,25H,5-9,14-24H2,1-4H3,(H,32,34,35)
InChIKeyNSRJPHPTKYQXQV-UHFFFAOYSA-N
MW562.81 g/mol
LogP3.45
Rot. Bonds13

About N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine

N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (PubChem CID 142588363) has the molecular formula C31H50N10 and a molecular weight of 562.81 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
PubChem CID142588363
Molecular FormulaC31H50N10
Molecular Weight562.81 g/mol
Exact Mass562.42
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIInChI=1S/C31H50N10/c1-5-36-16-18-38(19-17-36)14-9-15-41-25-33-28-29(40-22-20-37(6-2)21-23-40)34-31(35-30(28)41)32-24-26-10-12-27(13-11-26)39(7-3)8-4/h10-13,25H,5-9,14-24H2,1-4H3,(H,32,34,35)
InChIKeyNSRJPHPTKYQXQV-UHFFFAOYSA-N
XLogP3.45
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
CID 158842805
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
CID 149302414
6-(4-ethylpiperazin-1-yl)-9-propylpurine
CID 155561410
9-[3-(4-ethylpiperazin-1-yl)propyl]-N,N-dimethylpurin-6-amine
CID 155552908
N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 782564
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
CID 10960266
[5-bromo-4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]hydrazine
CID 80928369
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine
CID 21493411
N-[[4-(diethylamino)phenyl]methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664920

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine (CID 142588363) is N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
The InChIKey is NSRJPHPTKYQXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N10/c1-5-36-16-18-38(19-17-36)14-9-15-41-25-33-28-29(40-22-20-37(6-2)21-23-40)34-31(35-30(28)41)32-24-26-10-12-27(13-11-26)39(7-3)8-4/h10-13,25H,5-9,14-24H2,1-4H3,(H,32,34,35).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine?
N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine has a molecular weight of 562.81 g/mol, XLogP of 3.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine is sourced from PubChem (CID 142588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).