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

C27H25FN6 — CID 164623515

IUPAC7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cn1
InChIInChI=1S/C27H25FN6/c1-33(2)12-13-34-18-21(17-31-34)19-6-7-24-25(9-11-30-27(24)15-19)32-23-8-10-29-26(16-23)20-4-3-5-22(28)14-20/h3-11,14-18H,12-13H2,1-2H3,(H,29,30,32)
InChIKeyYFMRWYHXGBJCCC-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.60
Rot. Bonds7

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

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine (PubChem CID 164623515) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
PubChem CID164623515
Molecular FormulaC27H25FN6
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cn1
InChIInChI=1S/C27H25FN6/c1-33(2)12-13-34-18-21(17-31-34)19-6-7-24-25(9-11-30-27(24)15-19)32-23-8-10-29-26(16-23)20-4-3-5-22(28)14-20/h3-11,14-18H,12-13H2,1-2H3,(H,29,30,32)
InChIKeyYFMRWYHXGBJCCC-UHFFFAOYSA-N
XLogP5.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.60
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-fluorophenyl)-4-pyridinyl]quinolin-4-amine?
The IUPAC name of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine (CID 164623515) is 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine?
The canonical SMILES for 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine is CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cn1.
What is the InChIKey of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine?
The InChIKey is YFMRWYHXGBJCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6/c1-33(2)12-13-34-18-21(17-31-34)19-6-7-24-25(9-11-30-27(24)15-19)32-23-8-10-29-26(16-23)20-4-3-5-22(28)14-20/h3-11,14-18H,12-13H2,1-2H3,(H,29,30,32).
What are the key properties of 7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine?
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine has a molecular weight of 452.54 g/mol, XLogP of 5.60, 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-fluorophenyl)-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 164623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).