1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride

C27H33ClF2N8O2 — CID 160814312

About 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride

1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride (PubChem CID 160814312) has the molecular formula C27H33ClF2N8O2 and a molecular weight of 575.06 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride
• PubChem CID: 160814312
• Molecular Formula: C27H33ClF2N8O2
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride
• SMILES: CC(=O)[C@@H]1C[C@@H](O)CN1c1cc(-n2ncc(/C=C/CN3CCN(c4cc(F)cc(F)c4)CC3)c2C)nc(N)n1.Cl
• InChI: InChI=1S/C27H32F2N8O2.ClH/c1-17-19(4-3-5-34-6-8-35(9-7-34)22-11-20(28)10-21(29)12-22)15-31-37(17)26-14-25(32-27(30)33-26)36-16-23(39)13-24(36)18(2)38;/h3-4,10-12,14-15,23-24,39H,5-9,13,16H2,1-2H3,(H2,30,32,33);1H/b4-3+;/t23-,24+;/m1./s1
• InChIKey: JUHHGUAQPPMGNC-SKGDWCPVSA-N
• XLogP: 2.62
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride?

The IUPAC name of 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride (CID 160814312) is 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride?

The canonical SMILES for 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride is CC(=O)[C@@H]1C[C@@H](O)CN1c1cc(-n2ncc(/C=C/CN3CCN(c4cc(F)cc(F)c4)CC3)c2C)nc(N)n1.Cl.

What is the InChIKey of 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride?

The InChIKey is JUHHGUAQPPMGNC-SKGDWCPVSA-N. The full InChI is InChI=1S/C27H32F2N8O2.ClH/c1-17-19(4-3-5-34-6-8-35(9-7-34)22-11-20(28)10-21(29)12-22)15-31-37(17)26-14-25(32-27(30)33-26)36-16-23(39)13-24(36)18(2)38;/h3-4,10-12,14-15,23-24,39H,5-9,13,16H2,1-2H3,(H2,30,32,33);1H/b4-3+;/t23-,24+;/m1./s1.

What are the key properties of 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride?

1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride has a molecular weight of 575.06 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 160814312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).