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

C29H31F2N7O — CID 18545365

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

4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 18545365) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 18545365
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: COc1ccc(CNc2nccc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1
• InChI: InChI=1S/C29H31F2N7O/c1-21-23(4-3-11-36-12-14-37(15-13-36)26-17-24(30)16-25(31)18-26)20-34-38(21)28-9-10-32-29(35-28)33-19-22-5-7-27(39-2)8-6-22/h3-10,16-18,20H,11-15,19H2,1-2H3,(H,32,33,35)/b4-3+
• InChIKey: FDIQMFPATCQYDR-ONEGZZNKSA-N
• XLogP: 4.71
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 18545365) is 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1.

What is the InChIKey of 4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The InChIKey is FDIQMFPATCQYDR-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-21-23(4-3-11-36-12-14-37(15-13-36)26-17-24(30)16-25(31)18-26)20-34-38(21)28-9-10-32-29(35-28)33-19-22-5-7-27(39-2)8-6-22/h3-10,16-18,20H,11-15,19H2,1-2H3,(H,32,33,35)/b4-3+.

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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 531.61 g/mol, XLogP of 4.71, 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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 18545365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).