7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine

C28H28N6 — CID 164618451

IUPAC7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
SMILESCc1ccccc1-c1cc(Nc2ccnc3cc(-c4cnn(CCN(C)C)c4)ccc23)ccn1
InChIInChI=1S/C28H28N6/c1-20-6-4-5-7-24(20)28-17-23(10-12-29-28)32-26-11-13-30-27-16-21(8-9-25(26)27)22-18-31-34(19-22)15-14-33(2)3/h4-13,16-19H,14-15H2,1-3H3,(H,29,30,32)
InChIKeyMGHJYWHFIWPSNB-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.77
Rot. Bonds7

About 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine (PubChem CID 164618451) has the molecular formula C28H28N6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
PubChem CID164618451
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
SMILESCc1ccccc1-c1cc(Nc2ccnc3cc(-c4cnn(CCN(C)C)c4)ccc23)ccn1
InChIInChI=1S/C28H28N6/c1-20-6-4-5-7-24(20)28-17-23(10-12-29-28)32-26-11-13-30-27-16-21(8-9-25(26)27)22-18-31-34(19-22)15-14-33(2)3/h4-13,16-19H,14-15H2,1-3H3,(H,29,30,32)
InChIKeyMGHJYWHFIWPSNB-UHFFFAOYSA-N
XLogP5.77
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The IUPAC name of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine (CID 164618451) is 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The canonical SMILES for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine is Cc1ccccc1-c1cc(Nc2ccnc3cc(-c4cnn(CCN(C)C)c4)ccc23)ccn1.
What is the InChIKey of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The InChIKey is MGHJYWHFIWPSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-20-6-4-5-7-24(20)28-17-23(10-12-29-28)32-26-11-13-30-27-16-21(8-9-25(26)27)22-18-31-34(19-22)15-14-33(2)3/h4-13,16-19H,14-15H2,1-3H3,(H,29,30,32).
What are the key properties of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine?
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine has a molecular weight of 448.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 164618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).