1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine

C19H33N5O2 — CID 69221780

IUPAC1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)N.CCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)O)cnc21
InChIInChI=1S/C14H20N4O2.C5H13N/c1-5-18-13-10(7-16-18)12(17-9(4)8(2)3)11(6-15-13)14(19)20;1-4(2)5(3)6/h6-9H,5H2,1-4H3,(H,15,17)(H,19,20);4-5H,6H2,1-3H3/t9-;5-/m00/s1
InChIKeyDZGMEKWHLJTNCM-LMECJBHSSA-N
MW363.51 g/mol
LogP3.60
Rot. Bonds6

About 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine

1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine (PubChem CID 69221780) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine
PubChem CID69221780
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)N.CCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)O)cnc21
InChIInChI=1S/C14H20N4O2.C5H13N/c1-5-18-13-10(7-16-18)12(17-9(4)8(2)3)11(6-15-13)14(19)20;1-4(2)5(3)6/h6-9H,5H2,1-4H3,(H,15,17)(H,19,20);4-5H,6H2,1-3H3/t9-;5-/m00/s1
InChIKeyDZGMEKWHLJTNCM-LMECJBHSSA-N
XLogP3.60
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine?
The IUPAC name of 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine (CID 69221780) is 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine.
What is the SMILES notation for 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine?
The canonical SMILES for 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine is CC(C)[C@H](C)N.CCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)O)cnc21.
What is the InChIKey of 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine?
The InChIKey is DZGMEKWHLJTNCM-LMECJBHSSA-N. The full InChI is InChI=1S/C14H20N4O2.C5H13N/c1-5-18-13-10(7-16-18)12(17-9(4)8(2)3)11(6-15-13)14(19)20;1-4(2)5(3)6/h6-9H,5H2,1-4H3,(H,15,17)(H,19,20);4-5H,6H2,1-3H3/t9-;5-/m00/s1.
What are the key properties of 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine?
1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine has a molecular weight of 363.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine is sourced from PubChem (CID 69221780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).