N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide

C21H23N7O2 — CID 127031072

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C21H23N7O2/c1-27-10-12-28(13-11-27)16-4-2-15(3-5-16)25-21(30)19-17(6-9-23-20(19)29)26-18-7-8-22-14-24-18/h2-9,14H,10-13H2,1H3,(H,25,30)(H2,22,23,24,26,29)
InChIKeyZMDBPJYOYRDINU-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.91
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide (PubChem CID 127031072) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide
PubChem CID127031072
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C21H23N7O2/c1-27-10-12-28(13-11-27)16-4-2-15(3-5-16)25-21(30)19-17(6-9-23-20(19)29)26-18-7-8-22-14-24-18/h2-9,14H,10-13H2,1H3,(H,25,30)(H2,22,23,24,26,29)
InChIKeyZMDBPJYOYRDINU-UHFFFAOYSA-N
XLogP1.91
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide (CID 127031072) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide?
The InChIKey is ZMDBPJYOYRDINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27-10-12-28(13-11-27)16-4-2-15(3-5-16)25-21(30)19-17(6-9-23-20(19)29)26-18-7-8-22-14-24-18/h2-9,14H,10-13H2,1H3,(H,25,30)(H2,22,23,24,26,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127031072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).