6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide

C26H30N6O2 — CID 57335247

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-19(33)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(34)27-2)28-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3,(H,27,34)(H2,28,29,30)
InChIKeyXGLRYCZWAUTWQA-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.47
Rot. Bonds7

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide (PubChem CID 57335247) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
PubChem CID57335247
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-19(33)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(34)27-2)28-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3,(H,27,34)(H2,28,29,30)
InChIKeyXGLRYCZWAUTWQA-UHFFFAOYSA-N
XLogP3.47
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide (CID 57335247) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1ccccc1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide?
The InChIKey is XGLRYCZWAUTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-19(33)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(34)27-2)28-17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3,(H,27,34)(H2,28,29,30).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 57335247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).