4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride

C33H52Cl2N8O4 — CID 175673873

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride
SMILESCl.Cl.O=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C33H50N8O4.2ClH/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;;/h7-8,11-14H,1-6,9-10,15-28H2;2*1H
InChIKeyXUZTUFSGNIDHQF-UHFFFAOYSA-N
MW695.74 g/mol
LogP4.04
Rot. Bonds16

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride

4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride (PubChem CID 175673873) has the molecular formula C33H52Cl2N8O4 and a molecular weight of 695.74 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride
PubChem CID175673873
Molecular FormulaC33H52Cl2N8O4
Molecular Weight695.74 g/mol
Exact Mass694.35
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride
SMILESCl.Cl.O=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C33H50N8O4.2ClH/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;;/h7-8,11-14H,1-6,9-10,15-28H2;2*1H
InChIKeyXUZTUFSGNIDHQF-UHFFFAOYSA-N
XLogP4.04
TPSA117.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.74
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride with MolForge

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Related Compounds

oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate
CID 129318583
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65496738
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopentyl]methanamine
CID 62262303
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
2,3-dimethyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]pyrazine
CID 139654545
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
CID 118387916

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride (CID 175673873) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride is Cl.Cl.O=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride?
The InChIKey is XUZTUFSGNIDHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O4.2ClH/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;;/h7-8,11-14H,1-6,9-10,15-28H2;2*1H.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride?
4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride has a molecular weight of 695.74 g/mol, XLogP of 4.04, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride is sourced from PubChem (CID 175673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).