5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine

C21H27N7 — CID 135188656

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CCCC3CC4)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C21H27N7/c22-20-23-9-15(10-24-20)18-8-19(27-11-13-2-1-3-16(27)5-4-13)26-21(25-18)28-12-14-6-17(28)7-14/h8-10,13-14,16-17H,1-7,11-12H2,(H2,22,23,24)
InChIKeyILWLOZRYKFUAII-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.88
Rot. Bonds3

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 135188656) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID135188656
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CCCC3CC4)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C21H27N7/c22-20-23-9-15(10-24-20)18-8-19(27-11-13-2-1-3-16(27)5-4-13)26-21(25-18)28-12-14-6-17(28)7-14/h8-10,13-14,16-17H,1-7,11-12H2,(H2,22,23,24)
InChIKeyILWLOZRYKFUAII-UHFFFAOYSA-N
XLogP2.88
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine (CID 135188656) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3CC4CCCC3CC4)nc(N3CC4CC3C4)n2)cn1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is ILWLOZRYKFUAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c22-20-23-9-15(10-24-20)18-8-19(27-11-13-2-1-3-16(27)5-4-13)26-21(25-18)28-12-14-6-17(28)7-14/h8-10,13-14,16-17H,1-7,11-12H2,(H2,22,23,24).
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 377.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(6-azabicyclo[3.2.2]nonan-6-yl)pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135188656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).