4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide

C26H32N6O — CID 46219366

IUPAC4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C26H32N6O/c1-19(2)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(27)33)28-17-20-6-4-3-5-7-20/h3-11,16,18-19H,12-15,17H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyDTSWKTNCAQXBCT-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.07
Rot. Bonds8

About 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide

4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 46219366) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
PubChem CID46219366
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C26H32N6O/c1-19(2)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(27)33)28-17-20-6-4-3-5-7-20/h3-11,16,18-19H,12-15,17H2,1-2H3,(H2,27,33)(H2,28,29,30)
InChIKeyDTSWKTNCAQXBCT-UHFFFAOYSA-N
XLogP4.07
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.07
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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Related Compounds

4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450630
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
CID 158000288
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
CID 87394872
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
CID 57335247
4-(benzylamino)-6-[4-(propan-2-ylcarbamoylamino)anilino]pyridine-3-carboxamide
CID 67423689
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 67501584
4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450705
6-[4-(azetidin-3-yl)anilino]-4-(benzylamino)pyridine-3-carboxamide
CID 67501790

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide (CID 46219366) is 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide is CC(C)N1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The InChIKey is DTSWKTNCAQXBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-19(2)31-12-14-32(15-13-31)22-10-8-21(9-11-22)30-25-16-24(23(18-29-25)26(27)33)28-17-20-6-4-3-5-7-20/h3-11,16,18-19H,12-15,17H2,1-2H3,(H2,27,33)(H2,28,29,30).
What are the key properties of 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 46219366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).