1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one

C24H24BrN7O — CID 58173288

IUPAC1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESNc1c(Br)c(N2CCC(N3CCCC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H24BrN7O/c25-21-22(26)32-23(18(14-28-32)16-12-15-4-1-2-5-19(15)27-13-16)29-24(21)30-10-7-17(8-11-30)31-9-3-6-20(31)33/h1-2,4-5,12-14,17H,3,6-11,26H2
InChIKeyWIXOQRTXIXKIBT-UHFFFAOYSA-N
MW506.41 g/mol
LogP3.88
Rot. Bonds3

About 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one

1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 58173288) has the molecular formula C24H24BrN7O and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID58173288
Molecular FormulaC24H24BrN7O
Molecular Weight506.41 g/mol
Exact Mass505.12
IUPAC Name1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESNc1c(Br)c(N2CCC(N3CCCC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H24BrN7O/c25-21-22(26)32-23(18(14-28-32)16-12-15-4-1-2-5-19(15)27-13-16)29-24(21)30-10-7-17(8-11-30)31-9-3-6-20(31)33/h1-2,4-5,12-14,17H,3,6-11,26H2
InChIKeyWIXOQRTXIXKIBT-UHFFFAOYSA-N
XLogP3.88
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one (CID 58173288) is 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one is Nc1c(Br)c(N2CCC(N3CCCC3=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is WIXOQRTXIXKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7O/c25-21-22(26)32-23(18(14-28-32)16-12-15-4-1-2-5-19(15)27-13-16)29-24(21)30-10-7-17(8-11-30)31-9-3-6-20(31)33/h1-2,4-5,12-14,17H,3,6-11,26H2.
What are the key properties of 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one?
1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 506.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 58173288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).