8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one

C23H22BrN7O — CID 58173509

IUPAC8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESNc1c(Br)c(N2CCC3(CCNC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN7O/c24-18-19(25)31-20(16(13-28-31)15-11-14-3-1-2-4-17(14)27-12-15)29-21(18)30-9-6-23(7-10-30)5-8-26-22(23)32/h1-4,11-13H,5-10,25H2,(H,26,32)
InChIKeyLHTZFFFDZNMNKO-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.40
Rot. Bonds2

About 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one

8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 58173509) has the molecular formula C23H22BrN7O and a molecular weight of 492.38 g/mol. Its IUPAC name is 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID58173509
Molecular FormulaC23H22BrN7O
Molecular Weight492.38 g/mol
Exact Mass491.11
IUPAC Name8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESNc1c(Br)c(N2CCC3(CCNC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN7O/c24-18-19(25)31-20(16(13-28-31)15-11-14-3-1-2-4-17(14)27-12-15)29-21(18)30-9-6-23(7-10-30)5-8-26-22(23)32/h1-4,11-13H,5-10,25H2,(H,26,32)
InChIKeyLHTZFFFDZNMNKO-UHFFFAOYSA-N
XLogP3.40
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 58173509) is 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one is Nc1c(Br)c(N2CCC3(CCNC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LHTZFFFDZNMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O/c24-18-19(25)31-20(16(13-28-31)15-11-14-3-1-2-4-17(14)27-12-15)29-21(18)30-9-6-23(7-10-30)5-8-26-22(23)32/h1-4,11-13H,5-10,25H2,(H,26,32).
What are the key properties of 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one?
8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 492.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58173509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).