3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane

C17H20ClN5O — CID 171636185

IUPAC3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESClc1nccc(N2CC3CC3(c3cnn(C4CCCCO4)c3)C2)n1
InChIInChI=1S/C17H20ClN5O/c18-16-19-5-4-14(21-16)22-9-12-7-17(12,11-22)13-8-20-23(10-13)15-3-1-2-6-24-15/h4-5,8,10,12,15H,1-3,6-7,9,11H2
InChIKeyJMMQZGDDQWMLBP-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.80
Rot. Bonds3

About 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane

3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 171636185) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID171636185
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESClc1nccc(N2CC3CC3(c3cnn(C4CCCCO4)c3)C2)n1
InChIInChI=1S/C17H20ClN5O/c18-16-19-5-4-14(21-16)22-9-12-7-17(12,11-22)13-8-20-23(10-13)15-3-1-2-6-24-15/h4-5,8,10,12,15H,1-3,6-7,9,11H2
InChIKeyJMMQZGDDQWMLBP-UHFFFAOYSA-N
XLogP2.80
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane (CID 171636185) is 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane is Clc1nccc(N2CC3CC3(c3cnn(C4CCCCO4)c3)C2)n1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is JMMQZGDDQWMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-16-19-5-4-14(21-16)22-9-12-7-17(12,11-22)13-8-20-23(10-13)15-3-1-2-6-24-15/h4-5,8,10,12,15H,1-3,6-7,9,11H2.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane?
3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 345.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 171636185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).