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

C21H24N8O2 — CID 102515537

IUPAC4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
InChIKeyYDOSGCJDQXDSAQ-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.49
Rot. Bonds5

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

4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 102515537) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID102515537
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
InChIKeyYDOSGCJDQXDSAQ-UHFFFAOYSA-N
XLogP1.49
TPSA132.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 102515537) is 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is YDOSGCJDQXDSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 102515537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).