2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid

C21H33N5O3 — CID 101000528

IUPAC2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCCCN2CCN(c3ncccn3)CC2)CCCC1
InChIInChI=1S/C21H33N5O3/c27-18(16-21(17-19(28)29)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10H,1-4,6-8,11-17H2,(H,22,27)(H,28,29)
InChIKeyCXFNXCYJILJTDA-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.92
Rot. Bonds10

About 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid (PubChem CID 101000528) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid
PubChem CID101000528
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCCCN2CCN(c3ncccn3)CC2)CCCC1
InChIInChI=1S/C21H33N5O3/c27-18(16-21(17-19(28)29)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10H,1-4,6-8,11-17H2,(H,22,27)(H,28,29)
InChIKeyCXFNXCYJILJTDA-UHFFFAOYSA-N
XLogP1.92
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

delta-Oxo-4-(2-pyrimidinyl)-1-piperazinepentanoic acid
CID 2815238
8-[5-(4-Pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
CID 12840731
2-Hydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
CID 59058967
1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide
CID 118753525
3,3-Dimethyl-5-oxo-5-(4-(pyrimidin-2-yl)piperazin-1-yl)pentanoic acid
CID 2815557
2-((1-((4-(Propylamino)pyrimidin-2-yl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11595694
BUSPIRONE_met003
CID 171115098
8-[4-[4-(Pyrimidin-2-ylamino)piperidin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44209933
2-Acetyl-8-(2-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72890690
N-[4-[4-(2-pyrimidinyl)-1-piperazinyl] butyl]-1,1-cyclopentanediacetamide monohydrochloride
CID 19744849
8-[1,1-Dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 68739751
8-{4-[-(2-Pyrimidinyl)1-piperazinyl]butyl}-8-azaspiro[4,5]decan-7,9-dion
CID 129634069

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid (CID 101000528) is 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)NCCCCN2CCN(c3ncccn3)CC2)CCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid?
The InChIKey is CXFNXCYJILJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c27-18(16-21(17-19(28)29)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10H,1-4,6-8,11-17H2,(H,22,27)(H,28,29).
What are the key properties of 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid has a molecular weight of 403.53 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 101000528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).