N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide

C23H33N7O2 — CID 55819289

IUPACN-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C23H33N7O2/c1-23(2,3)28-20(31)18-7-4-8-19(17-18)27-22(32)26-11-6-12-29-13-15-30(16-14-29)21-24-9-5-10-25-21/h4-5,7-10,17H,6,11-16H2,1-3H3,(H,28,31)(H2,26,27,32)
InChIKeyLENKGNSNMNOOBV-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.34
Rot. Bonds7

About N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide

N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide (PubChem CID 55819289) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
PubChem CID55819289
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC NameN-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C23H33N7O2/c1-23(2,3)28-20(31)18-7-4-8-19(17-18)27-22(32)26-11-6-12-29-13-15-30(16-14-29)21-24-9-5-10-25-21/h4-5,7-10,17H,6,11-16H2,1-3H3,(H,28,31)(H2,26,27,32)
InChIKeyLENKGNSNMNOOBV-UHFFFAOYSA-N
XLogP2.34
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]benzamide
CID 52663990
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51118566
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide (CID 55819289) is N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide is CC(C)(C)NC(=O)c1cccc(NC(=O)NCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide?
The InChIKey is LENKGNSNMNOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-23(2,3)28-20(31)18-7-4-8-19(17-18)27-22(32)26-11-6-12-29-13-15-30(16-14-29)21-24-9-5-10-25-21/h4-5,7-10,17H,6,11-16H2,1-3H3,(H,28,31)(H2,26,27,32).
What are the key properties of N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide?
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide has a molecular weight of 439.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide is sourced from PubChem (CID 55819289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).