[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone

C24H39N9O — CID 142588374

IUPAC[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(N)nc32)CC1
InChIInChI=1S/C24H39N9O/c1-2-29-10-12-30(13-11-29)8-5-9-33-18-26-20-21(27-24(25)28-22(20)33)31-14-16-32(17-15-31)23(34)19-6-3-4-7-19/h18-19H,2-17H2,1H3,(H2,25,27,28)
InChIKeyRVKRAICZNCQVPB-UHFFFAOYSA-N
MW469.64 g/mol
LogP1.27
Rot. Bonds7

About [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone

[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 142588374) has the molecular formula C24H39N9O and a molecular weight of 469.64 g/mol. Its IUPAC name is [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone
PubChem CID142588374
Molecular FormulaC24H39N9O
Molecular Weight469.64 g/mol
Exact Mass469.33
IUPAC Name[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(N)nc32)CC1
InChIInChI=1S/C24H39N9O/c1-2-29-10-12-30(13-11-29)8-5-9-33-18-26-20-21(27-24(25)28-22(20)33)31-14-16-32(17-15-31)23(34)19-6-3-4-7-19/h18-19H,2-17H2,1H3,(H2,25,27,28)
InChIKeyRVKRAICZNCQVPB-UHFFFAOYSA-N
XLogP1.27
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone (CID 142588374) is [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone is CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(N)nc32)CC1.
What is the InChIKey of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is RVKRAICZNCQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N9O/c1-2-29-10-12-30(13-11-29)8-5-9-33-18-26-20-21(27-24(25)28-22(20)33)31-14-16-32(17-15-31)23(34)19-6-3-4-7-19/h18-19H,2-17H2,1H3,(H2,25,27,28).
What are the key properties of [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone?
[4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 469.64 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 142588374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).