7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine

C28H28N6 — CID 164610927

IUPAC7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
SMILESCc1cccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)c1
InChIInChI=1S/C28H28N6/c1-20-5-4-6-22(15-20)27-17-24(9-11-29-27)32-26-10-12-30-28-16-21(7-8-25(26)28)23-18-31-34(19-23)14-13-33(2)3/h4-12,15-19H,13-14H2,1-3H3,(H,29,30,32)
InChIKeyVICAQGVISLDXME-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.77
Rot. Bonds7

About 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine (PubChem CID 164610927) 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-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
PubChem CID164610927
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
SMILESCc1cccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)c1
InChIInChI=1S/C28H28N6/c1-20-5-4-6-22(15-20)27-17-24(9-11-29-27)32-26-10-12-30-28-16-21(7-8-25(26)28)23-18-31-34(19-23)14-13-33(2)3/h4-12,15-19H,13-14H2,1-3H3,(H,29,30,32)
InChIKeyVICAQGVISLDXME-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-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The IUPAC name of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine (CID 164610927) is 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The canonical SMILES for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine is Cc1cccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)c1.
What is the InChIKey of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine?
The InChIKey is VICAQGVISLDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-20-5-4-6-22(15-20)27-17-24(9-11-29-27)32-26-10-12-30-28-16-21(7-8-25(26)28)23-18-31-34(19-23)14-13-33(2)3/h4-12,15-19H,13-14H2,1-3H3,(H,29,30,32).
What are the key properties of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine?
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-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-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 164610927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).