6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine

C32H26BClN12O2 — CID 159087793

IUPAC6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine
SMILESNc1cnc(-c2ccc3ncccc3c2)c(-c2ccn[nH]2)n1.Nc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.OB(O)c1ccn[nH]1
InChIInChI=1S/C16H12N6.C13H9ClN4.C3H5BN2O2/c17-14-9-19-15(16(21-14)13-5-7-20-22-13)11-3-4-12-10(8-11)2-1-6-18-12;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;7-4(8)3-1-2-5-6-3/h1-9H,(H2,17,21)(H,20,22);1-7H,(H2,15,18);1-2,7-8H,(H,5,6)
InChIKeyKBQWZMZHJZBMFJ-UHFFFAOYSA-N
MW656.91 g/mol
LogP3.68
Rot. Bonds4

About 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine

6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine (PubChem CID 159087793) has the molecular formula C32H26BClN12O2 and a molecular weight of 656.91 g/mol. Its IUPAC name is 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine.

Molecular Properties

Compound Name6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine
PubChem CID159087793
Molecular FormulaC32H26BClN12O2
Molecular Weight656.91 g/mol
Exact Mass656.21
IUPAC Name6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine
SMILESNc1cnc(-c2ccc3ncccc3c2)c(-c2ccn[nH]2)n1.Nc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.OB(O)c1ccn[nH]1
InChIInChI=1S/C16H12N6.C13H9ClN4.C3H5BN2O2/c17-14-9-19-15(16(21-14)13-5-7-20-22-13)11-3-4-12-10(8-11)2-1-6-18-12;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;7-4(8)3-1-2-5-6-3/h1-9H,(H2,17,21)(H,20,22);1-7H,(H2,15,18);1-2,7-8H,(H,5,6)
InChIKeyKBQWZMZHJZBMFJ-UHFFFAOYSA-N
XLogP3.68
TPSA227.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(6-amino-3-quinolin-6-ylpyrazin-2-yl)pyrrolidin-2-one;6-chloro-5-quinolin-6-ylpyrazin-2-amine;cyclopentanone
CID 161156664
5-quinolin-6-yl-6-(triazol-2-yl)pyrazin-2-amine
CID 137431097
6-quinolin-6-ylpyrazin-2-amine
CID 81222208
4-(5-amino-3-pyrimidin-2-ylpyrazin-2-yl)-2-chlorophenol
CID 137430604
3-(1H-pyrazol-5-yl)quinoline
CID 22660698
6-(6-chloropyridazin-3-yl)quinoline
CID 81221489
1-chloro-4-quinolin-6-ylphthalazine
CID 81230738
3-quinolin-6-yl-1H-pyridazin-6-one
CID 106519623
4-methyl-3-quinolin-6-ylaniline
CID 81224667
7-(4-fluorophenyl)-8-quinolin-6-ylpyrido[3,4-b]pyrazin-5-amine
CID 146801526
6-(1H-azirin-2-yl)quinoline
CID 146540612
3-amino-5-(4-chloro-3-fluorophenyl)-6-quinolin-6-ylpyrazine-2-carbonitrile
CID 137430735

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine?
The IUPAC name of 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine (CID 159087793) is 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine.
What is the SMILES notation for 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine?
The canonical SMILES for 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine is Nc1cnc(-c2ccc3ncccc3c2)c(-c2ccn[nH]2)n1.Nc1cnc(-c2ccc3ncccc3c2)c(Cl)n1.OB(O)c1ccn[nH]1.
What is the InChIKey of 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine?
The InChIKey is KBQWZMZHJZBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6.C13H9ClN4.C3H5BN2O2/c17-14-9-19-15(16(21-14)13-5-7-20-22-13)11-3-4-12-10(8-11)2-1-6-18-12;14-13-12(17-7-11(15)18-13)9-3-4-10-8(6-9)2-1-5-16-10;7-4(8)3-1-2-5-6-3/h1-9H,(H2,17,21)(H,20,22);1-7H,(H2,15,18);1-2,7-8H,(H,5,6).
What are the key properties of 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine?
6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine has a molecular weight of 656.91 g/mol, XLogP of 3.68, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-quinolin-6-ylpyrazin-2-amine;1H-pyrazol-5-ylboronic acid;6-(1H-pyrazol-5-yl)-5-quinolin-6-ylpyrazin-2-amine is sourced from PubChem (CID 159087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).