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

C24H20BrN7O2 — CID 70217142

IUPAC[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESNc1c(Br)c(C2CCN(C(=O)c3cnco3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H20BrN7O2/c25-20-21(14-5-7-31(8-6-14)24(33)19-12-27-13-34-19)30-23-17(11-29-32(23)22(20)26)16-9-15-3-1-2-4-18(15)28-10-16/h1-4,9-14H,5-8,26H2
InChIKeyQENULNUQGLQEMC-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.30
Rot. Bonds3

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

[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 70217142) has the molecular formula C24H20BrN7O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID70217142
Molecular FormulaC24H20BrN7O2
Molecular Weight518.38 g/mol
Exact Mass517.09
IUPAC Name[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESNc1c(Br)c(C2CCN(C(=O)c3cnco3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H20BrN7O2/c25-20-21(14-5-7-31(8-6-14)24(33)19-12-27-13-34-19)30-23-17(11-29-32(23)22(20)26)16-9-15-3-1-2-4-18(15)28-10-16/h1-4,9-14H,5-8,26H2
InChIKeyQENULNUQGLQEMC-UHFFFAOYSA-N
XLogP4.30
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone (CID 70217142) is [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone is Nc1c(Br)c(C2CCN(C(=O)c3cnco3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is QENULNUQGLQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN7O2/c25-20-21(14-5-7-31(8-6-14)24(33)19-12-27-13-34-19)30-23-17(11-29-32(23)22(20)26)16-9-15-3-1-2-4-18(15)28-10-16/h1-4,9-14H,5-8,26H2.
What are the key properties of [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone?
[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 518.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 70217142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).