N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine

C24H24FN7S — CID 138376543

IUPACN-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
SMILESCN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C24H24FN7S/c1-31-10-12-32(13-11-31)23-16-21(27-24(28-23)33-19-8-3-2-4-9-19)26-22-15-20(29-30-22)17-6-5-7-18(25)14-17/h2-9,14-16H,10-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyNIYBCVRMZHPXIV-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.65
Rot. Bonds6

About N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine

N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine (PubChem CID 138376543) has the molecular formula C24H24FN7S and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
PubChem CID138376543
Molecular FormulaC24H24FN7S
Molecular Weight461.57 g/mol
Exact Mass461.18
IUPAC NameN-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
SMILESCN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C24H24FN7S/c1-31-10-12-32(13-11-31)23-16-21(27-24(28-23)33-19-8-3-2-4-9-19)26-22-15-20(29-30-22)17-6-5-7-18(25)14-17/h2-9,14-16H,10-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyNIYBCVRMZHPXIV-UHFFFAOYSA-N
XLogP4.65
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine (CID 138376543) is N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine is CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1.
What is the InChIKey of N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The InChIKey is NIYBCVRMZHPXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7S/c1-31-10-12-32(13-11-31)23-16-21(27-24(28-23)33-19-8-3-2-4-9-19)26-22-15-20(29-30-22)17-6-5-7-18(25)14-17/h2-9,14-16H,10-13H2,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine has a molecular weight of 461.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 138376543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).