1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C24H30N6O3 — CID 91048827

IUPAC1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1cc(N2CCNCC2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1
InChIInChI=1S/C24H30N6O3/c1-15(25)21(16(2)31)19-14-20(30-12-10-26-11-13-30)29-23(28-19)27-18-6-4-17(5-7-18)24(22(32)33)8-3-9-24/h4-7,14,21,25-26H,3,8-13H2,1-2H3,(H,32,33)(H,27,28,29)/b25-15+
InChIKeyHUHIKLSCDKIYSS-MFKUBSTISA-N
MW450.54 g/mol
LogP2.85
Rot. Bonds8

About 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 91048827) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID91048827
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1cc(N2CCNCC2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1
InChIInChI=1S/C24H30N6O3/c1-15(25)21(16(2)31)19-14-20(30-12-10-26-11-13-30)29-23(28-19)27-18-6-4-17(5-7-18)24(22(32)33)8-3-9-24/h4-7,14,21,25-26H,3,8-13H2,1-2H3,(H,32,33)(H,27,28,29)/b25-15+
InChIKeyHUHIKLSCDKIYSS-MFKUBSTISA-N
XLogP2.85
TPSA131.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 91048827) is 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is [H]/N=C(\C)C(C(C)=O)c1cc(N2CCNCC2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1.
What is the InChIKey of 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is HUHIKLSCDKIYSS-MFKUBSTISA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15(25)21(16(2)31)19-14-20(30-12-10-26-11-13-30)29-23(28-19)27-18-6-4-17(5-7-18)24(22(32)33)8-3-9-24/h4-7,14,21,25-26H,3,8-13H2,1-2H3,(H,32,33)(H,27,28,29)/b25-15+.
What are the key properties of 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-imino-4-oxopentan-3-yl)-6-piperazin-1-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 91048827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).