N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide

C27H28N6O — CID 53312063

IUPACN-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cnc3ccccc3c2)c(N2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C27H28N6O/c1-19(2)20-7-8-24(31-27(34)22-15-21-5-3-4-6-23(21)30-17-22)25(16-20)32-11-13-33(14-12-32)26-18-28-9-10-29-26/h3-10,15-19H,11-14H2,1-2H3,(H,31,34)
InChIKeyLWVRICYGMHSVJV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.73
Rot. Bonds5

About N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide

N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide (PubChem CID 53312063) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide
PubChem CID53312063
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cnc3ccccc3c2)c(N2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C27H28N6O/c1-19(2)20-7-8-24(31-27(34)22-15-21-5-3-4-6-23(21)30-17-22)25(16-20)32-11-13-33(14-12-32)26-18-28-9-10-29-26/h3-10,15-19H,11-14H2,1-2H3,(H,31,34)
InChIKeyLWVRICYGMHSVJV-UHFFFAOYSA-N
XLogP4.73
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide (CID 53312063) is N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide is CC(C)c1ccc(NC(=O)c2cnc3ccccc3c2)c(N2CCN(c3cnccn3)CC2)c1.
What is the InChIKey of N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide?
The InChIKey is LWVRICYGMHSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19(2)20-7-8-24(31-27(34)22-15-21-5-3-4-6-23(21)30-17-22)25(16-20)32-11-13-33(14-12-32)26-18-28-9-10-29-26/h3-10,15-19H,11-14H2,1-2H3,(H,31,34).
What are the key properties of N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide?
N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 53312063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).