8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine

C50H49BCl2N14O2 — CID 167673503

IUPAC8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine
SMILESCCc1cncc(-c2ccc(C3CC3)nc2)n1.CCc1cncc(Cl)n1.CN(c1cncc(-c2ccc(C3CC3)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12.OB(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C22H17ClN8.C14H15N3.C8H10BNO2.C6H7ClN2/c1-30(21-16-6-5-15(23)8-19(16)31-12-26-29-22(31)28-21)20-11-24-10-18(27-20)14-4-7-17(25-9-14)13-2-3-13;1-2-12-8-15-9-14(17-12)11-5-6-13(16-7-11)10-3-4-10;11-9(12)7-3-4-8(10-5-7)6-1-2-6;1-2-5-3-8-4-6(7)9-5/h4-13H,2-3H2,1H3;5-10H,2-4H2,1H3;3-6,11-12H,1-2H2;3-4H,2H2,1H3
InChIKeyULYLOEAHXQKJTI-UHFFFAOYSA-N
MW959.76 g/mol
LogP8.74
Rot. Bonds10

About 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine

8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine (PubChem CID 167673503) has the molecular formula C50H49BCl2N14O2 and a molecular weight of 959.76 g/mol. Its IUPAC name is 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine.

Molecular Properties

Compound Name8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine
PubChem CID167673503
Molecular FormulaC50H49BCl2N14O2
Molecular Weight959.76 g/mol
Exact Mass958.36
IUPAC Name8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine
SMILESCCc1cncc(-c2ccc(C3CC3)nc2)n1.CCc1cncc(Cl)n1.CN(c1cncc(-c2ccc(C3CC3)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12.OB(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C22H17ClN8.C14H15N3.C8H10BNO2.C6H7ClN2/c1-30(21-16-6-5-15(23)8-19(16)31-12-26-29-22(31)28-21)20-11-24-10-18(27-20)14-4-7-17(25-9-14)13-2-3-13;1-2-12-8-15-9-14(17-12)11-5-6-13(16-7-11)10-3-4-10;11-9(12)7-3-4-8(10-5-7)6-1-2-6;1-2-5-3-8-4-6(7)9-5/h4-13H,2-3H2,1H3;5-10H,2-4H2,1H3;3-6,11-12H,1-2H2;3-4H,2H2,1H3
InChIKeyULYLOEAHXQKJTI-UHFFFAOYSA-N
XLogP8.74
TPSA202.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.76
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine?
The IUPAC name of 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine (CID 167673503) is 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine.
What is the SMILES notation for 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine?
The canonical SMILES for 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine is CCc1cncc(-c2ccc(C3CC3)nc2)n1.CCc1cncc(Cl)n1.CN(c1cncc(-c2ccc(C3CC3)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12.OB(O)c1ccc(C2CC2)nc1.
What is the InChIKey of 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine?
The InChIKey is ULYLOEAHXQKJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN8.C14H15N3.C8H10BNO2.C6H7ClN2/c1-30(21-16-6-5-15(23)8-19(16)31-12-26-29-22(31)28-21)20-11-24-10-18(27-20)14-4-7-17(25-9-14)13-2-3-13;1-2-12-8-15-9-14(17-12)11-5-6-13(16-7-11)10-3-4-10;11-9(12)7-3-4-8(10-5-7)6-1-2-6;1-2-5-3-8-4-6(7)9-5/h4-13H,2-3H2,1H3;5-10H,2-4H2,1H3;3-6,11-12H,1-2H2;3-4H,2H2,1H3.
What are the key properties of 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine?
8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine has a molecular weight of 959.76 g/mol, XLogP of 8.74, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[6-(6-cyclopropyl-3-pyridinyl)pyrazin-2-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-chloro-6-ethylpyrazine;(6-cyclopropyl-3-pyridinyl)boronic acid;2-(6-cyclopropyl-3-pyridinyl)-6-ethylpyrazine is sourced from PubChem (CID 167673503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).