N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide

C24H30N6O2 — CID 90261327

IUPACN-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/C(C=O)=C/C(=C\N)c2ccnc(N3CCNCC3)n2)cc1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)19-6-4-17(5-7-19)22(32)28-20(16-31)14-18(15-25)21-8-9-27-23(29-21)30-12-10-26-11-13-30/h4-9,14-16,26H,10-13,25H2,1-3H3,(H,28,32)/b18-15+,20-14+
InChIKeyQFEGHWBRBMLPMG-IWSLWXFRSA-N
MW434.54 g/mol
LogP2.00
Rot. Bonds6

About N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide

N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide (PubChem CID 90261327) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide
PubChem CID90261327
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/C(C=O)=C/C(=C\N)c2ccnc(N3CCNCC3)n2)cc1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)19-6-4-17(5-7-19)22(32)28-20(16-31)14-18(15-25)21-8-9-27-23(29-21)30-12-10-26-11-13-30/h4-9,14-16,26H,10-13,25H2,1-3H3,(H,28,32)/b18-15+,20-14+
InChIKeyQFEGHWBRBMLPMG-IWSLWXFRSA-N
XLogP2.00
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide (CID 90261327) is N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N/C(C=O)=C/C(=C\N)c2ccnc(N3CCNCC3)n2)cc1.
What is the InChIKey of N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide?
The InChIKey is QFEGHWBRBMLPMG-IWSLWXFRSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-24(2,3)19-6-4-17(5-7-19)22(32)28-20(16-31)14-18(15-25)21-8-9-27-23(29-21)30-12-10-26-11-13-30/h4-9,14-16,26H,10-13,25H2,1-3H3,(H,28,32)/b18-15+,20-14+.
What are the key properties of N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide?
N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide has a molecular weight of 434.54 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-amino-1-oxo-4-(2-piperazin-1-ylpyrimidin-4-yl)penta-2,4-dien-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 90261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).