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

C17H22N6O — CID 39539451

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIInChI=1S/C17H22N6O/c24-16(15-3-8-18-9-4-15)19-7-2-10-22-11-13-23(14-12-22)17-20-5-1-6-21-17/h1,3-6,8-9H,2,7,10-14H2,(H,19,24)
InChIKeyDGZNKZXCLRHNMR-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.81
Rot. Bonds6

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

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide (PubChem CID 39539451) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide
PubChem CID39539451
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIInChI=1S/C17H22N6O/c24-16(15-3-8-18-9-4-15)19-7-2-10-22-11-13-23(14-12-22)17-20-5-1-6-21-17/h1,3-6,8-9H,2,7,10-14H2,(H,19,24)
InChIKeyDGZNKZXCLRHNMR-UHFFFAOYSA-N
XLogP0.81
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide (CID 39539451) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide is O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide?
The InChIKey is DGZNKZXCLRHNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c24-16(15-3-8-18-9-4-15)19-7-2-10-22-11-13-23(14-12-22)17-20-5-1-6-21-17/h1,3-6,8-9H,2,7,10-14H2,(H,19,24).
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 39539451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).