3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide

C27H24ClN7O — CID 137430531

IUPAC3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2cnc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)n2)cc1
InChIInChI=1S/C27H24ClN7O/c1-17-5-7-20(8-6-17)32-24(36)9-12-29-23-16-31-26(27(33-23)22-10-13-35(2)34-22)19-14-18-4-3-11-30-25(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,29,33)(H,32,36)
InChIKeyOGGXDHXJYOZLHD-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.49
Rot. Bonds7

About 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide

3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide (PubChem CID 137430531) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide
PubChem CID137430531
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2cnc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)n2)cc1
InChIInChI=1S/C27H24ClN7O/c1-17-5-7-20(8-6-17)32-24(36)9-12-29-23-16-31-26(27(33-23)22-10-13-35(2)34-22)19-14-18-4-3-11-30-25(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,29,33)(H,32,36)
InChIKeyOGGXDHXJYOZLHD-UHFFFAOYSA-N
XLogP5.49
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide (CID 137430531) is 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCNc2cnc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)n2)cc1.
What is the InChIKey of 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide?
The InChIKey is OGGXDHXJYOZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-17-5-7-20(8-6-17)32-24(36)9-12-29-23-16-31-26(27(33-23)22-10-13-35(2)34-22)19-14-18-4-3-11-30-25(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,29,33)(H,32,36).
What are the key properties of 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide?
3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide has a molecular weight of 497.99 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 137430531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).