3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane

C26H29FN6O — CID 142464229

IUPAC3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc2c(-c3cnn4cc(N5CCC6(CCN(C)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H29FN6O/c1-31-9-4-26(5-10-31)6-11-32(12-7-26)18-15-29-25-21(16-30-33(25)17-18)19-3-8-28-23-14-22(27)24(34-2)13-20(19)23/h3,8,13-17H,4-7,9-12H2,1-2H3
InChIKeyGQFKMMVLTPIPRQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.40
Rot. Bonds3

About 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane

3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 142464229) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID142464229
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc2c(-c3cnn4cc(N5CCC6(CCN(C)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H29FN6O/c1-31-9-4-26(5-10-31)6-11-32(12-7-26)18-15-29-25-21(16-30-33(25)17-18)19-3-8-28-23-14-22(27)24(34-2)13-20(19)23/h3,8,13-17H,4-7,9-12H2,1-2H3
InChIKeyGQFKMMVLTPIPRQ-UHFFFAOYSA-N
XLogP4.40
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane (CID 142464229) is 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane is COc1cc2c(-c3cnn4cc(N5CCC6(CCN(C)CC6)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is GQFKMMVLTPIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-31-9-4-26(5-10-31)6-11-32(12-7-26)18-15-29-25-21(16-30-33(25)17-18)19-3-8-28-23-14-22(27)24(34-2)13-20(19)23/h3,8,13-17H,4-7,9-12H2,1-2H3.
What are the key properties of 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 460.56 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142464229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).