4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C26H30FN7 — CID 89035658

IUPAC4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESC=C(Nc1ccccc1F)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C26H30FN7/c1-18(29-23-6-4-3-5-22(23)27)34-10-9-19-7-8-20(15-21(19)17-34)24-16-25(31-26(28)30-24)33-13-11-32(2)12-14-33/h3-8,15-16,29H,1,9-14,17H2,2H3,(H2,28,30,31)
InChIKeyZLXPRQUEKILRFX-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 89035658) has the molecular formula C26H30FN7 and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID89035658
Molecular FormulaC26H30FN7
Molecular Weight459.57 g/mol
Exact Mass459.25
IUPAC Name4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESC=C(Nc1ccccc1F)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C26H30FN7/c1-18(29-23-6-4-3-5-22(23)27)34-10-9-19-7-8-20(15-21(19)17-34)24-16-25(31-26(28)30-24)33-13-11-32(2)12-14-33/h3-8,15-16,29H,1,9-14,17H2,2H3,(H2,28,30,31)
InChIKeyZLXPRQUEKILRFX-UHFFFAOYSA-N
XLogP3.56
TPSA73.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 89035658) is 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is C=C(Nc1ccccc1F)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.
What is the InChIKey of 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is ZLXPRQUEKILRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7/c1-18(29-23-6-4-3-5-22(23)27)34-10-9-19-7-8-20(15-21(19)17-34)24-16-25(31-26(28)30-24)33-13-11-32(2)12-14-33/h3-8,15-16,29H,1,9-14,17H2,2H3,(H2,28,30,31).
What are the key properties of 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 459.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-fluoroanilino)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 89035658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).