1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone

C27H27N7O — CID 66716530

IUPAC1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C27H27N7O/c1-17(35)23-14-28-24-5-3-18(19-4-6-25-26(12-19)30-16-29-25)11-22(24)27(23)32-20-13-31-34(15-20)21-7-9-33(2)10-8-21/h3-6,11-16,21H,7-10H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyPVAOONGSECEYEV-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.19
Rot. Bonds5

About 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone

1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone (PubChem CID 66716530) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
PubChem CID66716530
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C27H27N7O/c1-17(35)23-14-28-24-5-3-18(19-4-6-25-26(12-19)30-16-29-25)11-22(24)27(23)32-20-13-31-34(15-20)21-7-9-33(2)10-8-21/h3-6,11-16,21H,7-10H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyPVAOONGSECEYEV-UHFFFAOYSA-N
XLogP5.19
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone (CID 66716530) is 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cnn(C2CCN(C)CC2)c1.
What is the InChIKey of 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The InChIKey is PVAOONGSECEYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-17(35)23-14-28-24-5-3-18(19-4-6-25-26(12-19)30-16-29-25)11-22(24)27(23)32-20-13-31-34(15-20)21-7-9-33(2)10-8-21/h3-6,11-16,21H,7-10H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone has a molecular weight of 465.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3H-benzimidazol-5-yl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).