N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C20H24N6O4S — CID 134563084

IUPACN-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1cc(C)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H24N6O4S/c1-4-31(29,30)25-14-9-11(2)5-8-13(14)21-15-10-16(23-19(27)12-6-7-12)22-18-17(15)20(28)26(3)24-18/h5,8-10,12,25H,4,6-7H2,1-3H3,(H3,21,22,23,24,27)
InChIKeyMOIZSHZHAMCRRB-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.42
Rot. Bonds7

About N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134563084) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID134563084
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC NameN-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1cc(C)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H24N6O4S/c1-4-31(29,30)25-14-9-11(2)5-8-13(14)21-15-10-16(23-19(27)12-6-7-12)22-18-17(15)20(28)26(3)24-18/h5,8-10,12,25H,4,6-7H2,1-3H3,(H3,21,22,23,24,27)
InChIKeyMOIZSHZHAMCRRB-UHFFFAOYSA-N
XLogP2.42
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

N-[7-[2-(ethylsulfonylamino)-4-(3-methylimidazol-4-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134495675
N-[4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438611
N-[4-[2-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438999
N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166843908
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-(ethylsulfonylamino)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134495636
6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163850301
6-chloro-4-(4-ethyl-2-methylsulfanylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;bis(6-chloro-4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one);cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-ethylaniline;6-ethyl-1,3-benzothiazol-2-amine;4-ethyl-2-methylsulfanylaniline;N-[4-(4-ethyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163779391
(1R)-N-[7-[2-(ethylsulfonylamino)-4-(1-methylpyrazol-4-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134495679
4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438858
6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438980
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134563084) is N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)Nc1cc(C)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is MOIZSHZHAMCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-4-31(29,30)25-14-9-11(2)5-8-13(14)21-15-10-16(23-19(27)12-6-7-12)22-18-17(15)20(28)26(3)24-18/h5,8-10,12,25H,4,6-7H2,1-3H3,(H3,21,22,23,24,27).
What are the key properties of N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 444.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134563084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).