N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

C23H26N6O — CID 53311639

IUPACN-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3ccncn3)CC2)c1
InChIInChI=1S/C23H26N6O/c1-17(2)18-5-6-20(27-23(30)19-4-3-8-24-15-19)21(14-18)28-10-12-29(13-11-28)22-7-9-25-16-26-22/h3-9,14-17H,10-13H2,1-2H3,(H,27,30)
InChIKeyFHCSQINCPBQPOE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.57
Rot. Bonds5

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

N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 53311639) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID53311639
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3ccncn3)CC2)c1
InChIInChI=1S/C23H26N6O/c1-17(2)18-5-6-20(27-23(30)19-4-3-8-24-15-19)21(14-18)28-10-12-29(13-11-28)22-7-9-25-16-26-22/h3-9,14-17H,10-13H2,1-2H3,(H,27,30)
InChIKeyFHCSQINCPBQPOE-UHFFFAOYSA-N
XLogP3.57
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.57
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-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 53311639) is N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3ccncn3)CC2)c1.
What is the InChIKey of N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is FHCSQINCPBQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-17(2)18-5-6-20(27-23(30)19-4-3-8-24-15-19)21(14-18)28-10-12-29(13-11-28)22-7-9-25-16-26-22/h3-9,14-17H,10-13H2,1-2H3,(H,27,30).
What are the key properties of N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
N-[4-propan-2-yl-2-(4-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.57, 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-pyrimidin-4-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 53311639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).