6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid

C20H16N8O2 — CID 129056853

IUPAC6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCNc1n[nH]c2ncc(-c3ccc(CNc4ncc(C#N)nc4C(=O)O)cc3)cc12
InChIInChI=1S/C20H16N8O2/c1-22-17-15-6-13(9-24-18(15)28-27-17)12-4-2-11(3-5-12)8-23-19-16(20(29)30)26-14(7-21)10-25-19/h2-6,9-10H,8H2,1H3,(H,23,25)(H,29,30)(H2,22,24,27,28)
InChIKeyAQRLPRBEHLXBEU-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.64
Rot. Bonds6

About 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid

6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 129056853) has the molecular formula C20H16N8O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid
PubChem CID129056853
Molecular FormulaC20H16N8O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCNc1n[nH]c2ncc(-c3ccc(CNc4ncc(C#N)nc4C(=O)O)cc3)cc12
InChIInChI=1S/C20H16N8O2/c1-22-17-15-6-13(9-24-18(15)28-27-17)12-4-2-11(3-5-12)8-23-19-16(20(29)30)26-14(7-21)10-25-19/h2-6,9-10H,8H2,1H3,(H,23,25)(H,29,30)(H2,22,24,27,28)
InChIKeyAQRLPRBEHLXBEU-UHFFFAOYSA-N
XLogP2.64
TPSA152.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid (CID 129056853) is 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid is CNc1n[nH]c2ncc(-c3ccc(CNc4ncc(C#N)nc4C(=O)O)cc3)cc12.
What is the InChIKey of 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is AQRLPRBEHLXBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O2/c1-22-17-15-6-13(9-24-18(15)28-27-17)12-4-2-11(3-5-12)8-23-19-16(20(29)30)26-14(7-21)10-25-19/h2-6,9-10H,8H2,1H3,(H,23,25)(H,29,30)(H2,22,24,27,28).
What are the key properties of 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid?
6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-[[4-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 129056853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).