3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine

C18H18N6 — CID 44621872

IUPAC3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine
SMILESC#Cc1cnc2n[nH]c(-c3cccc(N4CCCNCC4)n3)c2c1
InChIInChI=1S/C18H18N6/c1-2-13-11-14-17(22-23-18(14)20-12-13)15-5-3-6-16(21-15)24-9-4-7-19-8-10-24/h1,3,5-6,11-12,19H,4,7-10H2,(H,20,22,23)
InChIKeyOWAHJTGASSQYFJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.80
Rot. Bonds2

About 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine

3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 44621872) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine
PubChem CID44621872
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine
SMILESC#Cc1cnc2n[nH]c(-c3cccc(N4CCCNCC4)n3)c2c1
InChIInChI=1S/C18H18N6/c1-2-13-11-14-17(22-23-18(14)20-12-13)15-5-3-6-16(21-15)24-9-4-7-19-8-10-24/h1,3,5-6,11-12,19H,4,7-10H2,(H,20,22,23)
InChIKeyOWAHJTGASSQYFJ-UHFFFAOYSA-N
XLogP1.80
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 161394616
3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 44622682
1-[6-(4-methylsulfanylphenyl)-2-pyridinyl]piperazine
CID 39818397
1-(4-ethynyl-2-pyridinyl)piperazine
CID 131627287
5-fluoro-3-(6-piperazin-1-yl-2-pyridinyl)quinoline
CID 155492812
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrazolo[3,4-c]pyridine
CID 71255025
(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812230
3-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949679
3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
CID 67949815
5-(5-fluoro-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253573
1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine
CID 53250560
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162035527

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine (CID 44621872) is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine is C#Cc1cnc2n[nH]c(-c3cccc(N4CCCNCC4)n3)c2c1.
What is the InChIKey of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is OWAHJTGASSQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-2-13-11-14-17(22-23-18(14)20-12-13)15-5-3-6-16(21-15)24-9-4-7-19-8-10-24/h1,3,5-6,11-12,19H,4,7-10H2,(H,20,22,23).
What are the key properties of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine?
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 318.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-ethynyl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 44621872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).