3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine

C17H18N6 — CID 164622103

IUPAC3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
SMILESc1cnn2ncc(-c3ccnc(N4CC5CCCC5C4)n3)c2c1
InChIInChI=1S/C17H18N6/c1-3-12-10-22(11-13(12)4-1)17-18-8-6-15(21-17)14-9-20-23-16(14)5-2-7-19-23/h2,5-9,12-13H,1,3-4,10-11H2
InChIKeyJDDWXBGSTKBECG-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.42
Rot. Bonds2

About 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine

3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine (PubChem CID 164622103) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
PubChem CID164622103
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
SMILESc1cnn2ncc(-c3ccnc(N4CC5CCCC5C4)n3)c2c1
InChIInChI=1S/C17H18N6/c1-3-12-10-22(11-13(12)4-1)17-18-8-6-15(21-17)14-9-20-23-16(14)5-2-7-19-23/h2,5-9,12-13H,1,3-4,10-11H2
InChIKeyJDDWXBGSTKBECG-UHFFFAOYSA-N
XLogP2.42
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine?
The IUPAC name of 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine (CID 164622103) is 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine.
What is the SMILES notation for 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine?
The canonical SMILES for 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine is c1cnn2ncc(-c3ccnc(N4CC5CCCC5C4)n3)c2c1.
What is the InChIKey of 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine?
The InChIKey is JDDWXBGSTKBECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-3-12-10-22(11-13(12)4-1)17-18-8-6-15(21-17)14-9-20-23-16(14)5-2-7-19-23/h2,5-9,12-13H,1,3-4,10-11H2.
What are the key properties of 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine?
3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine has a molecular weight of 306.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine is sourced from PubChem (CID 164622103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).