6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile

C16H16N6 — CID 172882692

IUPAC6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile
SMILESCc1ccnc(N2CC3CC(C2)N3c2ccc(C#N)cn2)n1
InChIInChI=1S/C16H16N6/c1-11-4-5-18-16(20-11)21-9-13-6-14(10-21)22(13)15-3-2-12(7-17)8-19-15/h2-5,8,13-14H,6,9-10H2,1H3
InChIKeyUWDKYKLZATWQNL-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.52
Rot. Bonds2

About 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile

6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile (PubChem CID 172882692) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile
PubChem CID172882692
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile
SMILESCc1ccnc(N2CC3CC(C2)N3c2ccc(C#N)cn2)n1
InChIInChI=1S/C16H16N6/c1-11-4-5-18-16(20-11)21-9-13-6-14(10-21)22(13)15-3-2-12(7-17)8-19-15/h2-5,8,13-14H,6,9-10H2,1H3
InChIKeyUWDKYKLZATWQNL-UHFFFAOYSA-N
XLogP1.52
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile (CID 172882692) is 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile is Cc1ccnc(N2CC3CC(C2)N3c2ccc(C#N)cn2)n1.
What is the InChIKey of 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile?
The InChIKey is UWDKYKLZATWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-11-4-5-18-16(20-11)21-9-13-6-14(10-21)22(13)15-3-2-12(7-17)8-19-15/h2-5,8,13-14H,6,9-10H2,1H3.
What are the key properties of 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile?
6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile has a molecular weight of 292.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172882692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).