1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C13H17N5O3 — CID 115937591

IUPAC1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCNC(=O)C(C)Nc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C13H17N5O3/c1-6-9-10(16-7(2)12(19)14-3)8(13(20)21)5-15-11(9)18(4)17-6/h5,7H,1-4H3,(H,14,19)(H,15,16)(H,20,21)
InChIKeyXQCPYYVWSQFVPC-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.52
Rot. Bonds4

About 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937591) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937591
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCNC(=O)C(C)Nc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C13H17N5O3/c1-6-9-10(16-7(2)12(19)14-3)8(13(20)21)5-15-11(9)18(4)17-6/h5,7H,1-4H3,(H,14,19)(H,15,16)(H,20,21)
InChIKeyXQCPYYVWSQFVPC-UHFFFAOYSA-N
XLogP0.52
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114987279
1,3-dimethyl-4-(3-methylbutylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937505
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
1,3-dimethyl-4-(morpholin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937689
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
4-[(4-hydroxy-2-methylbutyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937659
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937618
4-(5-hydroxypentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107317940
1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106222360
1,3-dimethyl-4-(oxan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937633
1,3-dimethyl-4-[(3-methylcyclopentyl)amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114546940

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937591) is 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is CNC(=O)C(C)Nc1c(C(=O)O)cnc2c1c(C)nn2C.
What is the InChIKey of 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is XQCPYYVWSQFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-6-9-10(16-7(2)12(19)14-3)8(13(20)21)5-15-11(9)18(4)17-6/h5,7H,1-4H3,(H,14,19)(H,15,16)(H,20,21).
What are the key properties of 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).