N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine

C27H24F2N6 — CID 164612777

IUPACN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1
InChIInChI=1S/C27H24F2N6/c1-34(2)11-12-35-17-19(16-32-35)18-3-5-22-25(8-10-31-26(22)13-18)33-21-7-9-30-27(15-21)23-14-20(28)4-6-24(23)29/h3-10,13-17H,11-12H2,1-2H3,(H,30,31,33)
InChIKeyMPUBMJCSEANNKB-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.74
Rot. Bonds7

About N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine

N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine (PubChem CID 164612777) has the molecular formula C27H24F2N6 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
PubChem CID164612777
Molecular FormulaC27H24F2N6
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1
InChIInChI=1S/C27H24F2N6/c1-34(2)11-12-35-17-19(16-32-35)18-3-5-22-25(8-10-31-26(22)13-18)33-21-7-9-30-27(15-21)23-14-20(28)4-6-24(23)29/h3-10,13-17H,11-12H2,1-2H3,(H,30,31,33)
InChIKeyMPUBMJCSEANNKB-UHFFFAOYSA-N
XLogP5.74
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The IUPAC name of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine (CID 164612777) is N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The canonical SMILES for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine is CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The InChIKey is MPUBMJCSEANNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6/c1-34(2)11-12-35-17-19(16-32-35)18-3-5-22-25(8-10-31-26(22)13-18)33-21-7-9-30-27(15-21)23-14-20(28)4-6-24(23)29/h3-10,13-17H,11-12H2,1-2H3,(H,30,31,33).
What are the key properties of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine has a molecular weight of 470.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine is sourced from PubChem (CID 164612777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).