3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine

C27H22N4O2S — CID 71594255

IUPAC3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)c2cccnc12
InChIInChI=1S/C27H22N4O2S/c1-17-5-11-22(23-4-3-13-29-26(17)23)25-12-8-19(15-30-25)24-14-20(16-31-27(24)28)18-6-9-21(10-7-18)34(2,32)33/h3-16H,1-2H3,(H2,28,31)
InChIKeyZVXHGPRHFYUQIQ-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.32
Rot. Bonds4

About 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine

3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 71594255) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID71594255
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)c2cccnc12
InChIInChI=1S/C27H22N4O2S/c1-17-5-11-22(23-4-3-13-29-26(17)23)25-12-8-19(15-30-25)24-14-20(16-31-27(24)28)18-6-9-21(10-7-18)34(2,32)33/h3-16H,1-2H3,(H2,28,31)
InChIKeyZVXHGPRHFYUQIQ-UHFFFAOYSA-N
XLogP5.32
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine (CID 71594255) is 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine is Cc1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)c2cccnc12.
What is the InChIKey of 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is ZVXHGPRHFYUQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-17-5-11-22(23-4-3-13-29-26(17)23)25-12-8-19(15-30-25)24-14-20(16-31-27(24)28)18-6-9-21(10-7-18)34(2,32)33/h3-16H,1-2H3,(H2,28,31).
What are the key properties of 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine?
3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 466.57 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(8-methylquinolin-5-yl)-3-pyridinyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 71594255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).