2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid

C22H21BrN6O3 — CID 58173501

IUPAC2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
SMILESNc1c(Br)c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H21BrN6O3/c23-18-19(24)29-20(27-21(18)28-7-5-22(32,6-8-28)10-17(30)31)15(12-26-29)14-9-13-3-1-2-4-16(13)25-11-14/h1-4,9,11-12,32H,5-8,10,24H2,(H,30,31)
InChIKeyQIVVSLMEGMIXNS-UHFFFAOYSA-N
MW497.35 g/mol
LogP3.10
Rot. Bonds4

About 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid

2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 58173501) has the molecular formula C22H21BrN6O3 and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID58173501
Molecular FormulaC22H21BrN6O3
Molecular Weight497.35 g/mol
Exact Mass496.09
IUPAC Name2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
SMILESNc1c(Br)c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H21BrN6O3/c23-18-19(24)29-20(27-21(18)28-7-5-22(32,6-8-28)10-17(30)31)15(12-26-29)14-9-13-3-1-2-4-16(13)25-11-14/h1-4,9,11-12,32H,5-8,10,24H2,(H,30,31)
InChIKeyQIVVSLMEGMIXNS-UHFFFAOYSA-N
XLogP3.10
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione
CID 70217080
1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one
CID 148943312
2-[4-amino-1-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]acetamide;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid;[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone;[4-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]-thiophen-2-ylmethanone;2-[1-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetamide
CID 158471717
6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173335
6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214020
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214255
[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 70217667
2-[4-(6-acetyl-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
CID 90926114
6-bromo-5-piperidin-3-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 67494420
2-[3-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid
CID 58173413
7-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-hydroxy-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-3-one
CID 91391598
6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 58173543

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid (CID 58173501) is 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid is Nc1c(Br)c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is QIVVSLMEGMIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O3/c23-18-19(24)29-20(27-21(18)28-7-5-22(32,6-8-28)10-17(30)31)15(12-26-29)14-9-13-3-1-2-4-16(13)25-11-14/h1-4,9,11-12,32H,5-8,10,24H2,(H,30,31).
What are the key properties of 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid?
2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 497.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 58173501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).