9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide

C21H26N8O2 — CID 164609349

IUPAC9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
InChIInChI=1S/C21H26N8O2/c22-19-17-18(15-11-14-8-9-23-20(14)24-12-15)27-29(21(17)26-13-25-19)10-6-4-2-1-3-5-7-16(30)28-31/h8-9,11-13,31H,1-7,10H2,(H,23,24)(H,28,30)(H2,22,25,26)
InChIKeyARDWVIIRTDNEHG-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.19
Rot. Bonds10

About 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide

9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide (PubChem CID 164609349) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide.

Molecular Properties

Compound Name9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide
PubChem CID164609349
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
InChIInChI=1S/C21H26N8O2/c22-19-17-18(15-11-14-8-9-23-20(14)24-12-15)27-29(21(17)26-13-25-19)10-6-4-2-1-3-5-7-16(30)28-31/h8-9,11-13,31H,1-7,10H2,(H,23,24)(H,28,30)(H2,22,25,26)
InChIKeyARDWVIIRTDNEHG-UHFFFAOYSA-N
XLogP3.19
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide?
The IUPAC name of 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide (CID 164609349) is 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide.
What is the SMILES notation for 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide?
The canonical SMILES for 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO.
What is the InChIKey of 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide?
The InChIKey is ARDWVIIRTDNEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c22-19-17-18(15-11-14-8-9-23-20(14)24-12-15)27-29(21(17)26-13-25-19)10-6-4-2-1-3-5-7-16(30)28-31/h8-9,11-13,31H,1-7,10H2,(H,23,24)(H,28,30)(H2,22,25,26).
What are the key properties of 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide?
9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide has a molecular weight of 422.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide is sourced from PubChem (CID 164609349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).