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

C26H33ClF2N8O — CID 18520567

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]-3-methylazetidin-3-ol;hydrochloride

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]-3-methylazetidin-3-ol;hydrochloride (PubChem CID 18520567) has the molecular formula C26H33ClF2N8O and a molecular weight of 547.05 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]-3-methylazetidin-3-ol;hydrochloride.

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]-3-methylazetidin-3-ol;hydrochloride
• PubChem CID: 18520567
• Molecular Formula: C26H33ClF2N8O
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.24
• 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]-3-methylazetidin-3-ol;hydrochloride
• SMILES: CCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(C)(O)C2)nc(N)n1.Cl
• InChI: InChI=1S/C26H32F2N8O.ClH/c1-3-22-18(5-4-6-33-7-9-34(10-8-33)21-12-19(27)11-20(28)13-21)15-30-36(22)24-14-23(31-25(29)32-24)35-16-26(2,37)17-35;/h4-5,11-15,37H,3,6-10,16-17H2,1-2H3,(H2,29,31,32);1H/b5-4+
• InChIKey: PIFQMGOBTDWJIR-FXRZFVDSSA-N
• XLogP: 2.91
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	2.91
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]-3-methylazetidin-3-ol;hydrochloride?

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]-3-methylazetidin-3-ol;hydrochloride (CID 18520567) 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]-3-methylazetidin-3-ol;hydrochloride.

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]-3-methylazetidin-3-ol;hydrochloride?

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]-3-methylazetidin-3-ol;hydrochloride is CCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N2CC(C)(O)C2)nc(N)n1.Cl.

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]-3-methylazetidin-3-ol;hydrochloride?

The InChIKey is PIFQMGOBTDWJIR-FXRZFVDSSA-N. The full InChI is InChI=1S/C26H32F2N8O.ClH/c1-3-22-18(5-4-6-33-7-9-34(10-8-33)21-12-19(27)11-20(28)13-21)15-30-36(22)24-14-23(31-25(29)32-24)35-16-26(2,37)17-35;/h4-5,11-15,37H,3,6-10,16-17H2,1-2H3,(H2,29,31,32);1H/b5-4+;.

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]-3-methylazetidin-3-ol;hydrochloride?

1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-ethylpyrazol-1-yl]pyrimidin-4-yl]-3-methylazetidin-3-ol;hydrochloride has a molecular weight of 547.05 g/mol, XLogP of 2.91, 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]-3-methylazetidin-3-ol;hydrochloride is sourced from PubChem (CID 18520567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).