4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C21H19N9 — CID 171614724

IUPAC4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C21H19N9/c1-29-9-14(8-26-29)18-3-17-19(12(4-22)5-23-20(17)28-18)13-6-24-21(25-7-13)30-10-15-2-16(11-30)27-15/h3,5-9,15-16,27H,2,10-11H2,1H3,(H,23,28)
InChIKeyOAIKKGIGXIRNPJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.84
Rot. Bonds3

About 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614724) has the molecular formula C21H19N9 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614724
Molecular FormulaC21H19N9
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C21H19N9/c1-29-9-14(8-26-29)18-3-17-19(12(4-22)5-23-20(17)28-18)13-6-24-21(25-7-13)30-10-15-2-16(11-30)27-15/h3,5-9,15-16,27H,2,10-11H2,1H3,(H,23,28)
InChIKeyOAIKKGIGXIRNPJ-UHFFFAOYSA-N
XLogP1.84
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614724) is 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is OAIKKGIGXIRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9/c1-29-9-14(8-26-29)18-3-17-19(12(4-22)5-23-20(17)28-18)13-6-24-21(25-7-13)30-10-15-2-16(11-30)27-15/h3,5-9,15-16,27H,2,10-11H2,1H3,(H,23,28).
What are the key properties of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 397.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).