N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide

C26H28N6O2 — CID 90656331

IUPACN-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide
SMILESCC(C)Oc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIInChI=1S/C26H28N6O2/c1-19(2)34-25-8-7-22(15-23(25)30-26(33)24-17-28-9-10-29-24)32-13-11-31(12-14-32)18-21-5-3-20(16-27)4-6-21/h3-10,15,17,19H,11-14,18H2,1-2H3,(H,30,33)
InChIKeyZNLLHMBYSIKXSE-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.71
Rot. Bonds7

About N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide

N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide (PubChem CID 90656331) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide
PubChem CID90656331
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide
SMILESCC(C)Oc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIInChI=1S/C26H28N6O2/c1-19(2)34-25-8-7-22(15-23(25)30-26(33)24-17-28-9-10-29-24)32-13-11-31(12-14-32)18-21-5-3-20(16-27)4-6-21/h3-10,15,17,19H,11-14,18H2,1-2H3,(H,30,33)
InChIKeyZNLLHMBYSIKXSE-UHFFFAOYSA-N
XLogP3.71
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 156562115
4-piperidin-1-yl-N-(2-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 109204673
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
N-(3-cyanophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208697
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
N-(4-cyano-2-fluorophenyl)pyrazine-2-carboxamide
CID 103820427
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 142608157
2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309435
N-(4-cyanophenyl)-4-(4-formylpiperazin-1-yl)pyridine-2-carboxamide
CID 109209001
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide (CID 90656331) is N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide is CC(C)Oc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnccn1.
What is the InChIKey of N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide?
The InChIKey is ZNLLHMBYSIKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-19(2)34-25-8-7-22(15-23(25)30-26(33)24-17-28-9-10-29-24)32-13-11-31(12-14-32)18-21-5-3-20(16-27)4-6-21/h3-10,15,17,19H,11-14,18H2,1-2H3,(H,30,33).
What are the key properties of N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide?
N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90656331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).