5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide

C23H30N8O4S — CID 57396986

IUPAC5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C23H30N8O4S/c1-29-10-12-30(13-11-29)17-8-9-18(19(14-17)35-2)26-22-27-21(24)31(28-22)23(32)25-15-16-6-4-5-7-20(16)36(3,33)34/h4-9,14H,10-13,15H2,1-3H3,(H,25,32)(H3,24,26,27,28)
InChIKeyDIMZQBHHGZYTEB-UHFFFAOYSA-N
MW514.61 g/mol
LogP1.53
Rot. Bonds7

About 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide

5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide (PubChem CID 57396986) has the molecular formula C23H30N8O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
PubChem CID57396986
Molecular FormulaC23H30N8O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC Name5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C23H30N8O4S/c1-29-10-12-30(13-11-29)17-8-9-18(19(14-17)35-2)26-22-27-21(24)31(28-22)23(32)25-15-16-6-4-5-7-20(16)36(3,33)34/h4-9,14H,10-13,15H2,1-3H3,(H,25,32)(H3,24,26,27,28)
InChIKeyDIMZQBHHGZYTEB-UHFFFAOYSA-N
XLogP1.53
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
CID 57395166
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide
CID 57395207
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976139
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
CID 68958716

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide (CID 57396986) is 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is DIMZQBHHGZYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4S/c1-29-10-12-30(13-11-29)17-8-9-18(19(14-17)35-2)26-22-27-21(24)31(28-22)23(32)25-15-16-6-4-5-7-20(16)36(3,33)34/h4-9,14H,10-13,15H2,1-3H3,(H,25,32)(H3,24,26,27,28).
What are the key properties of 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?
5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 57396986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).