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

C25H30F2N8O — CID 18520368

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

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol (PubChem CID 18520368) has the molecular formula C25H30F2N8O and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-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-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol
• PubChem CID: 18520368
• Molecular Formula: C25H30F2N8O
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol
• SMILES: CCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(O)C2)nc(N)n1
• InChI: InChI=1S/C25H30F2N8O/c1-2-22-17(14-29-35(22)24-13-23(30-25(28)31-24)34-15-21(36)16-34)4-3-5-32-6-8-33(9-7-32)20-11-18(26)10-19(27)12-20/h3-4,10-14,21,36H,2,5-9,15-16H2,1H3,(H2,28,30,31)/b4-3+
• InChIKey: VXGCSYJSTNJXHX-ONEGZZNKSA-N
• XLogP: 2.10
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ethylpyrazol-1-yl]pyrimidin-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-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol (CID 18520368) is 1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-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-ethylpyrazol-1-yl]pyrimidin-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-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol is CCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(O)C2)nc(N)n1.

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

The InChIKey is VXGCSYJSTNJXHX-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H30F2N8O/c1-2-22-17(14-29-35(22)24-13-23(30-25(28)31-24)34-15-21(36)16-34)4-3-5-32-6-8-33(9-7-32)20-11-18(26)10-19(27)12-20/h3-4,10-14,21,36H,2,5-9,15-16H2,1H3,(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-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol?

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol has a molecular weight of 496.57 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-ethylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 18520368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).