5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

C21H30F3N7O3 — CID 154826129

IUPAC5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncccn3)CC2)C1C(F)(F)F
InChIInChI=1S/C21H30F3N7O3/c22-21(23,24)18-16(13-27-28-19(18)33)31-7-1-3-15(31)14-34-12-4-17(32)29-8-10-30(11-9-29)20-25-5-2-6-26-20/h2,5-6,15-16,18,27H,1,3-4,7-14H2,(H,28,33)/t15-,16?,18?/m0/s1
InChIKeyPZSRPFFXESRKPB-HJOIGYKYSA-N
MW485.51 g/mol
LogP0.18
Rot. Bonds7

About 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826129) has the molecular formula C21H30F3N7O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826129
Molecular FormulaC21H30F3N7O3
Molecular Weight485.51 g/mol
Exact Mass485.24
IUPAC Name5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncccn3)CC2)C1C(F)(F)F
InChIInChI=1S/C21H30F3N7O3/c22-21(23,24)18-16(13-27-28-19(18)33)31-7-1-3-15(31)14-34-12-4-17(32)29-8-10-30(11-9-29)20-25-5-2-6-26-20/h2,5-6,15-16,18,27H,1,3-4,7-14H2,(H,28,33)/t15-,16?,18?/m0/s1
InChIKeyPZSRPFFXESRKPB-HJOIGYKYSA-N
XLogP0.18
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10550105, Example 147A
CID 154825826
US10550105, Example 149A
CID 154825827
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 482
CID 154826155
US10550105, Example 503
CID 154826176
US10550105, Example 505
CID 154826178
US10550105, Example 556
CID 154826252
US10550105, Example 559
CID 154826255
US10550105, Example 561
CID 154826260
US10550105, Example 562
CID 154826261
US10550105, Example 567A
CID 154826272

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826129) is 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncccn3)CC2)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is PZSRPFFXESRKPB-HJOIGYKYSA-N. The full InChI is InChI=1S/C21H30F3N7O3/c22-21(23,24)18-16(13-27-28-19(18)33)31-7-1-3-15(31)14-34-12-4-17(32)29-8-10-30(11-9-29)20-25-5-2-6-26-20/h2,5-6,15-16,18,27H,1,3-4,7-14H2,(H,28,33)/t15-,16?,18?/m0/s1.
What are the key properties of 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 485.51 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).