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

C30H33F2N7O — CID 72598051

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

4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine (PubChem CID 72598051) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
• PubChem CID: 72598051
• Molecular Formula: C30H33F2N7O
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.27
• IUPAC Name: 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
• SMILES: COc1ccc(CNc2nc(C)cc(-n3ncc(C=CCN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1
• InChI: InChI=1S/C30H33F2N7O/c1-21-15-29(36-30(35-21)33-19-23-6-8-28(40-3)9-7-23)39-22(2)24(20-34-39)5-4-10-37-11-13-38(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)
• InChIKey: IEHFTKGFHJHVJD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?

The IUPAC name of 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine (CID 72598051) is 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?

The canonical SMILES for 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine is COc1ccc(CNc2nc(C)cc(-n3ncc(C=CCN4CCN(c5cc(F)cc(F)c5)CC4)c3C)n2)cc1.

What is the InChIKey of 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?

The InChIKey is IEHFTKGFHJHVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O/c1-21-15-29(36-30(35-21)33-19-23-6-8-28(40-3)9-7-23)39-22(2)24(20-34-39)5-4-10-37-11-13-38(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).

What are the key properties of 4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine?

4-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-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-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 72598051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).