N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide

C33H50N10O — CID 142588368

IUPACN-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NC(=O)c4ccc(CN(C)C)cc4)nc32)CC1
InChIInChI=1S/C33H50N10O/c1-4-39-16-18-40(19-17-39)14-7-15-43-25-34-29-30(42-22-20-41(21-23-42)28-8-5-6-9-28)35-33(36-31(29)43)37-32(44)27-12-10-26(11-13-27)24-38(2)3/h10-13,25,28H,4-9,14-24H2,1-3H3,(H,35,36,37,44)
InChIKeyFGNMEPZMKGGSMD-UHFFFAOYSA-N
MW602.83 g/mol
LogP3.23
Rot. Bonds11

About N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide

N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide (PubChem CID 142588368) has the molecular formula C33H50N10O and a molecular weight of 602.83 g/mol. Its IUPAC name is N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide
PubChem CID142588368
Molecular FormulaC33H50N10O
Molecular Weight602.83 g/mol
Exact Mass602.42
IUPAC NameN-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NC(=O)c4ccc(CN(C)C)cc4)nc32)CC1
InChIInChI=1S/C33H50N10O/c1-4-39-16-18-40(19-17-39)14-7-15-43-25-34-29-30(42-22-20-41(21-23-42)28-8-5-6-9-28)35-33(36-31(29)43)37-32(44)27-12-10-26(11-13-27)24-38(2)3/h10-13,25,28H,4-9,14-24H2,1-3H3,(H,35,36,37,44)
InChIKeyFGNMEPZMKGGSMD-UHFFFAOYSA-N
XLogP3.23
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide?
The IUPAC name of N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide (CID 142588368) is N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide.
What is the SMILES notation for N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide?
The canonical SMILES for N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide is CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NC(=O)c4ccc(CN(C)C)cc4)nc32)CC1.
What is the InChIKey of N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide?
The InChIKey is FGNMEPZMKGGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N10O/c1-4-39-16-18-40(19-17-39)14-7-15-43-25-34-29-30(42-22-20-41(21-23-42)28-8-5-6-9-28)35-33(36-31(29)43)37-32(44)27-12-10-26(11-13-27)24-38(2)3/h10-13,25,28H,4-9,14-24H2,1-3H3,(H,35,36,37,44).
What are the key properties of N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide?
N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide has a molecular weight of 602.83 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 142588368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).