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

C15H14N8O2 — CID 164627087

IUPAC3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCC(=O)NO
InChIInChI=1S/C15H14N8O2/c16-13-11-12(9-5-8-1-3-17-14(8)18-6-9)21-23(4-2-10(24)22-25)15(11)20-7-19-13/h1,3,5-7,25H,2,4H2,(H,17,18)(H,22,24)(H2,16,19,20)
InChIKeyWIXCACDEOJXXAX-UHFFFAOYSA-N
MW338.33 g/mol
LogP0.85
Rot. Bonds4

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

3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide (PubChem CID 164627087) has the molecular formula C15H14N8O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
PubChem CID164627087
Molecular FormulaC15H14N8O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCC(=O)NO
InChIInChI=1S/C15H14N8O2/c16-13-11-12(9-5-8-1-3-17-14(8)18-6-9)21-23(4-2-10(24)22-25)15(11)20-7-19-13/h1,3,5-7,25H,2,4H2,(H,17,18)(H,22,24)(H2,16,19,20)
InChIKeyWIXCACDEOJXXAX-UHFFFAOYSA-N
XLogP0.85
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
CID 164622255
1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 127046600
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
CID 164614749
1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 127046078
6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146223866
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;ethane;molecular hydrogen
CID 144956285
1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one
CID 162473714
[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone
CID 153276652
[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 162473809
(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155521857
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011
[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone
CID 149231913

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide?
The IUPAC name of 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide (CID 164627087) is 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide?
The canonical SMILES for 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCC(=O)NO.
What is the InChIKey of 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide?
The InChIKey is WIXCACDEOJXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O2/c16-13-11-12(9-5-8-1-3-17-14(8)18-6-9)21-23(4-2-10(24)22-25)15(11)20-7-19-13/h1,3,5-7,25H,2,4H2,(H,17,18)(H,22,24)(H2,16,19,20).
What are the key properties of 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide?
3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide has a molecular weight of 338.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 164627087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).