5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

C17H20N8 — CID 66745692

IUPAC5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1cc(Nc3cnc(C#N)cn3)ncn1)C2
InChIInChI=1S/C17H20N8/c1-25-13-2-3-14(25)5-11(4-13)23-15-6-16(22-10-21-15)24-17-9-19-12(7-18)8-20-17/h6,8-11,13-14H,2-5H2,1H3,(H2,20,21,22,23,24)/t11?,13-,14+
InChIKeyRLVGAXGWJZLWGA-QXMXGUDHSA-N
MW336.40 g/mol
LogP1.92
Rot. Bonds4

About 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 66745692) has the molecular formula C17H20N8 and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID66745692
Molecular FormulaC17H20N8
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC Name5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1cc(Nc3cnc(C#N)cn3)ncn1)C2
InChIInChI=1S/C17H20N8/c1-25-13-2-3-14(25)5-11(4-13)23-15-6-16(22-10-21-15)24-17-9-19-12(7-18)8-20-17/h6,8-11,13-14H,2-5H2,1H3,(H2,20,21,22,23,24)/t11?,13-,14+
InChIKeyRLVGAXGWJZLWGA-QXMXGUDHSA-N
XLogP1.92
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (CID 66745692) is 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is CN1[C@@H]2CC[C@H]1CC(Nc1cc(Nc3cnc(C#N)cn3)ncn1)C2.
What is the InChIKey of 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is RLVGAXGWJZLWGA-QXMXGUDHSA-N. The full InChI is InChI=1S/C17H20N8/c1-25-13-2-3-14(25)5-11(4-13)23-15-6-16(22-10-21-15)24-17-9-19-12(7-18)8-20-17/h6,8-11,13-14H,2-5H2,1H3,(H2,20,21,22,23,24)/t11?,13-,14+.
What are the key properties of 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 66745692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).