4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine

C30H33F2N7O — CID 18545432

IUPAC4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
SMILESCOc1ccccc1CNc1nc(C)cc(-n2ncc(/C=C/CN3CCN(c4cc(F)cc(F)c4)CC3)c2C)n1
InChIInChI=1S/C30H33F2N7O/c1-21-15-29(36-30(35-21)33-19-24-7-4-5-9-28(24)40-3)39-22(2)23(20-34-39)8-6-10-37-11-13-38(14-12-37)27-17-25(31)16-26(32)18-27/h4-9,15-18,20H,10-14,19H2,1-3H3,(H,33,35,36)/b8-6+
InChIKeyLXYLHAYBXIPRQK-SOFGYWHQSA-N
MW545.64 g/mol
LogP5.01
Rot. Bonds9

About 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine

4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine (PubChem CID 18545432) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
PubChem CID18545432
Molecular FormulaC30H33F2N7O
Molecular Weight545.64 g/mol
Exact Mass545.27
IUPAC Name4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
SMILESCOc1ccccc1CNc1nc(C)cc(-n2ncc(/C=C/CN3CCN(c4cc(F)cc(F)c4)CC3)c2C)n1
InChIInChI=1S/C30H33F2N7O/c1-21-15-29(36-30(35-21)33-19-24-7-4-5-9-28(24)40-3)39-22(2)23(20-34-39)8-6-10-37-11-13-38(14-12-37)27-17-25(31)16-26(32)18-27/h4-9,15-18,20H,10-14,19H2,1-3H3,(H,33,35,36)/b8-6+
InChIKeyLXYLHAYBXIPRQK-SOFGYWHQSA-N
XLogP5.01
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine (CID 18545432) is 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine is COc1ccccc1CNc1nc(C)cc(-n2ncc(/C=C/CN3CCN(c4cc(F)cc(F)c4)CC3)c2C)n1.
What is the InChIKey of 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The InChIKey is LXYLHAYBXIPRQK-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H33F2N7O/c1-21-15-29(36-30(35-21)33-19-24-7-4-5-9-28(24)40-3)39-22(2)23(20-34-39)8-6-10-37-11-13-38(14-12-37)27-17-25(31)16-26(32)18-27/h4-9,15-18,20H,10-14,19H2,1-3H3,(H,33,35,36)/b8-6+.
What are the key properties of 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine has a molecular weight of 545.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 18545432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).