6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide

C40H40Cl3N11O4S2 — CID 158515609

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccs1
InChIInChI=1S/C23H26N6O2S.C11H10ClN3OS.C6H4Cl2N2O/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19;12-10-4-9(8(6-15-10)11(13)16)14-5-7-2-1-3-17-7;7-4-1-5(8)10-2-3(4)6(9)11/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27);1-4,6H,5H2,(H2,13,16)(H,14,15);1-2H,(H2,9,11)
InChIKeyHLOYIYAOWAYDOJ-UHFFFAOYSA-N
MW909.33 g/mol
LogP7.26
Rot. Bonds12

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide (PubChem CID 158515609) has the molecular formula C40H40Cl3N11O4S2 and a molecular weight of 909.33 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide
PubChem CID158515609
Molecular FormulaC40H40Cl3N11O4S2
Molecular Weight909.33 g/mol
Exact Mass907.18
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccs1
InChIInChI=1S/C23H26N6O2S.C11H10ClN3OS.C6H4Cl2N2O/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19;12-10-4-9(8(6-15-10)11(13)16)14-5-7-2-1-3-17-7;7-4-1-5(8)10-2-3(4)6(9)11/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27);1-4,6H,5H2,(H2,13,16)(H,14,15);1-2H,(H2,9,11)
InChIKeyHLOYIYAOWAYDOJ-UHFFFAOYSA-N
XLogP7.26
TPSA227.58 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500909.33
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-Chlorothiophene-2-carbonyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084278
2-{4-[5-(3-Chlorophenyl)thiophene-2-carbonyl]piperazin-1-YL}-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084586
N-(2-chloro-5-methylphenyl)-4-[3-(thiophen-2-ylmethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxamide
CID 91634438
2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15942209
2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide
CID 22099784
N-[2-(3-chlorophenyl)ethyl]-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 24989748
6-[[4-(5-chlorothiophen-2-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide
CID 49839436
6-chloro-2,4-dimethyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 57659124
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 57659126
6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide
CID 67501582
6-(4-(4-Acetylpiperazin-1-yl)phenylamino)-4-(thiophen-2-ylmethylamino)nicotinamide
CID 67501584
6-[[5-(2-Oxopiperidin-1-yl)-2-pyridinyl]amino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 68241382

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide (CID 158515609) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccs1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide?
The InChIKey is HLOYIYAOWAYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S.C11H10ClN3OS.C6H4Cl2N2O/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19;12-10-4-9(8(6-15-10)11(13)16)14-5-7-2-1-3-17-7;7-4-1-5(8)10-2-3(4)6(9)11/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27);1-4,6H,5H2,(H2,13,16)(H,14,15);1-2H,(H2,9,11).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide has a molecular weight of 909.33 g/mol, XLogP of 7.26, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;6-chloro-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide is sourced from PubChem (CID 158515609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).