N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide

C21H22N8O3S — CID 168869871

IUPACN-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cnc2n[nH]c(-c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C21H22N8O3S/c1-3-33(31,32)27-14-11-15-18(25-26-19(15)22-12-14)20-23-16-5-4-13(10-17(16)24-20)21(30)29-8-6-28(2)7-9-29/h3-5,10-12,27H,1,6-9H2,2H3,(H,23,24)(H,22,25,26)
InChIKeyTULWAOFLZAPNGN-UHFFFAOYSA-N
MW466.53 g/mol
LogP1.77
Rot. Bonds5

About N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide

N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide (PubChem CID 168869871) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide
PubChem CID168869871
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cnc2n[nH]c(-c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C21H22N8O3S/c1-3-33(31,32)27-14-11-15-18(25-26-19(15)22-12-14)20-23-16-5-4-13(10-17(16)24-20)21(30)29-8-6-28(2)7-9-29/h3-5,10-12,27H,1,6-9H2,2H3,(H,23,24)(H,22,25,26)
InChIKeyTULWAOFLZAPNGN-UHFFFAOYSA-N
XLogP1.77
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 175258833
5-(ethenylsulfonylamino)-N-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 175258844
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 175258842
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
N-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-indazol-7-yl]benzamide
CID 135820165
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
[4-[2-(1H-benzimidazol-2-yl)pyridine-4-carbonyl]piperazin-1-yl]-[2-(1H-benzimidazol-2-yl)-4-pyridinyl]methanone
CID 138672421
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
[2-(4-methylpiperazine-1-carbonyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 10360375

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide?
The IUPAC name of N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide (CID 168869871) is N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide.
What is the SMILES notation for N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide?
The canonical SMILES for N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1cnc2n[nH]c(-c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)c2c1.
What is the InChIKey of N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide?
The InChIKey is TULWAOFLZAPNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-3-33(31,32)27-14-11-15-18(25-26-19(15)22-12-14)20-23-16-5-4-13(10-17(16)24-20)21(30)29-8-6-28(2)7-9-29/h3-5,10-12,27H,1,6-9H2,2H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide?
N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]ethenesulfonamide is sourced from PubChem (CID 168869871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).