2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C20H22N4O3S — CID 120526302

IUPAC2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C20H22N4O3S/c1-12(2)24-19-15(9-21-24)8-17(13(3)22-19)20(27)23-16-6-4-5-14(7-16)10-28-11-18(25)26/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyWLTOEXCHVBUAFP-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.89
Rot. Bonds7

About 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 120526302) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID120526302
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C20H22N4O3S/c1-12(2)24-19-15(9-21-24)8-17(13(3)22-19)20(27)23-16-6-4-5-14(7-16)10-28-11-18(25)26/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyWLTOEXCHVBUAFP-UHFFFAOYSA-N
XLogP3.89
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

N-[3-[(dimethylamino)methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86932031
N-(3-acetamidophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41484239
N-[3-(dimethylcarbamoyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 32851473
N-(2-ethylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41499506
6-methyl-N-(4-methyl-3-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 25299268
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 120605381
6-methyl-1-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 35805236
6-methyl-N-(6-methylsulfonyl-3-pyridinyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 78878630
6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 60568705
2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240638
6-methyl-1-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 43035643
N-[2-[(4-chlorobenzoyl)amino]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55881316

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 120526302) is 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is WLTOEXCHVBUAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12(2)24-19-15(9-21-24)8-17(13(3)22-19)20(27)23-16-6-4-5-14(7-16)10-28-11-18(25)26/h4-9,12H,10-11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 398.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 120526302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).