4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide

C24H28N6O2 — CID 11510298

IUPAC4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccnc(N4CCNCC4)n3)c[nH]c2=O)cc1
InChIInChI=1S/C24H28N6O2/c1-24(2,3)18-6-4-16(5-7-18)21(31)28-20-14-17(15-27-22(20)32)19-8-9-26-23(29-19)30-12-10-25-11-13-30/h4-9,14-15,25H,10-13H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyMSVRVGPTAAAYBP-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.79
Rot. Bonds4

About 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide

4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide (PubChem CID 11510298) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide
PubChem CID11510298
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccnc(N4CCNCC4)n3)c[nH]c2=O)cc1
InChIInChI=1S/C24H28N6O2/c1-24(2,3)18-6-4-16(5-7-18)21(31)28-20-14-17(15-27-22(20)32)19-8-9-26-23(29-19)30-12-10-25-11-13-30/h4-9,14-15,25H,10-13H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyMSVRVGPTAAAYBP-UHFFFAOYSA-N
XLogP2.79
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide (CID 11510298) is 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccnc(N4CCNCC4)n3)c[nH]c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide?
The InChIKey is MSVRVGPTAAAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-24(2,3)18-6-4-16(5-7-18)21(31)28-20-14-17(15-27-22(20)32)19-8-9-26-23(29-19)30-12-10-25-11-13-30/h4-9,14-15,25H,10-13H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide?
4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide has a molecular weight of 432.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 11510298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).