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

C28H26N6O2 — CID 70216820

IUPAC2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccncc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C28H26N6O2/c29-27-25(18-9-11-30-12-10-18)26(19-7-5-17(6-8-19)13-24(35)36)33-28-22(16-32-34(27)28)21-14-20-3-1-2-4-23(20)31-15-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,35,36)
InChIKeyVAVKLTMTRVUROC-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.34
Rot. Bonds5

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

2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (PubChem CID 70216820) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
PubChem CID70216820
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccncc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C28H26N6O2/c29-27-25(18-9-11-30-12-10-18)26(19-7-5-17(6-8-19)13-24(35)36)33-28-22(16-32-34(27)28)21-14-20-3-1-2-4-23(20)31-15-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,35,36)
InChIKeyVAVKLTMTRVUROC-UHFFFAOYSA-N
XLogP5.34
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid with MolForge

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Related Compounds

1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
(S)-3-{[3-((E)-2-Piperidin-4-yl-vinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]-amino}-3-quinolin-3-yl-propionic acid
CID 20694724
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
3-[4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 121596889
2-[3-[4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]oxetan-3-yl]acetic acid
CID 117728378
cis-(1R,2S)-2-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 117728597
3-Methyl-3-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]butanoic acid
CID 121596890
US10030027, Example 22A
CID 129242619
US10030027, Example 114A
CID 129242650
US10030027, Example 17AB
CID 129242745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (CID 70216820) is 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is Nc1c(-c2ccncc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The InChIKey is VAVKLTMTRVUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-27-25(18-9-11-30-12-10-18)26(19-7-5-17(6-8-19)13-24(35)36)33-28-22(16-32-34(27)28)21-14-20-3-1-2-4-23(20)31-15-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,35,36).
What are the key properties of 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid has a molecular weight of 478.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-pyridin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 70216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).