(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane

C17H21N5 — CID 133138519

IUPAC(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1[C@@H]2CC[C@H]1CN(c1nccc(-c3cccnc3)n1)CC2
InChIInChI=1S/C17H21N5/c1-21-14-4-5-15(21)12-22(10-7-14)17-19-9-6-16(20-17)13-3-2-8-18-11-13/h2-3,6,8-9,11,14-15H,4-5,7,10,12H2,1H3/t14-,15+/m1/s1
InChIKeyUIPIQZHNAXTNQA-CABCVRRESA-N
MW295.39 g/mol
LogP2.21
Rot. Bonds2

About (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133138519) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133138519
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1[C@@H]2CC[C@H]1CN(c1nccc(-c3cccnc3)n1)CC2
InChIInChI=1S/C17H21N5/c1-21-14-4-5-15(21)12-22(10-7-14)17-19-9-6-16(20-17)13-3-2-8-18-11-13/h2-3,6,8-9,11,14-15H,4-5,7,10,12H2,1H3/t14-,15+/m1/s1
InChIKeyUIPIQZHNAXTNQA-CABCVRRESA-N
XLogP2.21
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 133138519) is (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane is CN1[C@@H]2CC[C@H]1CN(c1nccc(-c3cccnc3)n1)CC2.
What is the InChIKey of (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is UIPIQZHNAXTNQA-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N5/c1-21-14-4-5-15(21)12-22(10-7-14)17-19-9-6-16(20-17)13-3-2-8-18-11-13/h2-3,6,8-9,11,14-15H,4-5,7,10,12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 295.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).