4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide

C26H30N6O3 — CID 158000288

IUPAC4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
SMILESCCN1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1.O=C=O
InChIInChI=1S/C25H30N6O.CO2/c1-2-30-12-14-31(15-13-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-4-3-5-7-19;2-1-3/h3-11,16,18H,2,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29);
InChIKeyFDQPJBBNZRSNBK-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.09
Rot. Bonds8

About 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide

4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide (PubChem CID 158000288) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide.

Molecular Properties

Compound Name4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
PubChem CID158000288
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
SMILESCCN1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1.O=C=O
InChIInChI=1S/C25H30N6O.CO2/c1-2-30-12-14-31(15-13-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-4-3-5-7-19;2-1-3/h3-11,16,18H,2,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29);
InChIKeyFDQPJBBNZRSNBK-UHFFFAOYSA-N
XLogP3.09
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 46219366
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-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483
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
6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
CID 67422918
6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
CID 46219969
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
4-(benzylamino)-6-[4-(3-morpholin-4-ylpropyl)anilino]pyridine-3-carboxamide
CID 58450697
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450705

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide?
The IUPAC name of 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide (CID 158000288) is 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide.
What is the SMILES notation for 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide?
The canonical SMILES for 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide is CCN1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1.O=C=O.
What is the InChIKey of 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide?
The InChIKey is FDQPJBBNZRSNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.CO2/c1-2-30-12-14-31(15-13-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-4-3-5-7-19;2-1-3/h3-11,16,18H,2,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29);.
What are the key properties of 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide?
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide has a molecular weight of 474.57 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide is sourced from PubChem (CID 158000288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).