1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol

C25H30F2N8O2 — CID 18520396

About 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol (PubChem CID 18520396) has the molecular formula C25H30F2N8O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol
• PubChem CID: 18520396
• Molecular Formula: C25H30F2N8O2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol
• SMILES: COc1c(N2CC(O)C2)nc(N)nc1-n1ncc(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)c1C
• InChI: InChI=1S/C25H30F2N8O2/c1-16-17(4-3-5-32-6-8-33(9-7-32)20-11-18(26)10-19(27)12-20)13-29-35(16)24-22(37-2)23(30-25(28)31-24)34-14-21(36)15-34/h3-4,10-13,21,36H,5-9,14-15H2,1-2H3,(H2,28,30,31)/b4-3+
• InChIKey: BNNOXFJFRVTUCE-ONEGZZNKSA-N
• XLogP: 1.86
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol?

The IUPAC name of 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol (CID 18520396) is 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol.

What is the SMILES notation for 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol?

The canonical SMILES for 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol is COc1c(N2CC(O)C2)nc(N)nc1-n1ncc(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)c1C.

What is the InChIKey of 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol?

The InChIKey is BNNOXFJFRVTUCE-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H30F2N8O2/c1-16-17(4-3-5-32-6-8-33(9-7-32)20-11-18(26)10-19(27)12-20)13-29-35(16)24-22(37-2)23(30-25(28)31-24)34-14-21(36)15-34/h3-4,10-13,21,36H,5-9,14-15H2,1-2H3,(H2,28,30,31)/b4-3+.

What are the key properties of 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol?

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol has a molecular weight of 512.57 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 18520396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).