N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

C25H26N10O4S — CID 170537926

IUPACN-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(NCCNC(=O)c3ccc(S(=O)(=O)n4cncn4)cc3)nc12
InChIInChI=1S/C25H26N10O4S/c1-2-19-14-30-35-23(29-13-18-4-3-11-33(37)15-18)12-22(32-24(19)35)27-9-10-28-25(36)20-5-7-21(8-6-20)40(38,39)34-17-26-16-31-34/h3-8,11-12,14-17,29H,2,9-10,13H2,1H3,(H,27,32)(H,28,36)
InChIKeyJXVLYLITQJRMGS-UHFFFAOYSA-N
MW562.62 g/mol
LogP1.21
Rot. Bonds11

About N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide (PubChem CID 170537926) has the molecular formula C25H26N10O4S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
PubChem CID170537926
Molecular FormulaC25H26N10O4S
Molecular Weight562.62 g/mol
Exact Mass562.19
IUPAC NameN-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(NCCNC(=O)c3ccc(S(=O)(=O)n4cncn4)cc3)nc12
InChIInChI=1S/C25H26N10O4S/c1-2-19-14-30-35-23(29-13-18-4-3-11-33(37)15-18)12-22(32-24(19)35)27-9-10-28-25(36)20-5-7-21(8-6-20)40(38,39)34-17-26-16-31-34/h3-8,11-12,14-17,29H,2,9-10,13H2,1H3,(H,27,32)(H,28,36)
InChIKeyJXVLYLITQJRMGS-UHFFFAOYSA-N
XLogP1.21
TPSA175.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide with MolForge

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Related Compounds

3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176735359
2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride
CID 164925844
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039
CID 89057909
CID 89057909
[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
CID 71148293
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
CID 137445729
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 25125016
CID 89365529
CID 89365529

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The IUPAC name of N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide (CID 170537926) is N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide is CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(NCCNC(=O)c3ccc(S(=O)(=O)n4cncn4)cc3)nc12.
What is the InChIKey of N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
The InChIKey is JXVLYLITQJRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N10O4S/c1-2-19-14-30-35-23(29-13-18-4-3-11-33(37)15-18)12-22(32-24(19)35)27-9-10-28-25(36)20-5-7-21(8-6-20)40(38,39)34-17-26-16-31-34/h3-8,11-12,14-17,29H,2,9-10,13H2,1H3,(H,27,32)(H,28,36).
What are the key properties of N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide?
N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide has a molecular weight of 562.62 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide is sourced from PubChem (CID 170537926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).