5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

C21H30F6N8O3 — CID 154826356

IUPAC5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
SMILESC[C@@H](COC[C@H](N)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H30F6N8O3/c1-12(32-15-9-31-33-18(37)17(15)21(25,26)27)10-38-11-14(28)6-16(36)34-2-4-35(5-3-34)19-29-7-13(8-30-19)20(22,23)24/h7-8,12,14-15,17,31-32H,2-6,9-11,28H2,1H3,(H,33,37)/t12-,14+,15?,17?/m0/s1
InChIKeyQTZWLAHKYHCBMB-PQMUNGQXSA-N
MW556.51 g/mol
LogP0.04
Rot. Bonds9

About 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826356) has the molecular formula C21H30F6N8O3 and a molecular weight of 556.51 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826356
Molecular FormulaC21H30F6N8O3
Molecular Weight556.51 g/mol
Exact Mass556.23
IUPAC Name5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
SMILESC[C@@H](COC[C@H](N)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H30F6N8O3/c1-12(32-15-9-31-33-18(37)17(15)21(25,26)27)10-38-11-14(28)6-16(36)34-2-4-35(5-3-34)19-29-7-13(8-30-19)20(22,23)24/h7-8,12,14-15,17,31-32H,2-6,9-11,28H2,1H3,(H,33,37)/t12-,14+,15?,17?/m0/s1
InChIKeyQTZWLAHKYHCBMB-PQMUNGQXSA-N
XLogP0.04
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826407
4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219590
5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826458
5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
CID 154826232
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
CID 154826180
9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 172675589
13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 172675588
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826416
5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
CID 154826239
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826356) is 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is C[C@@H](COC[C@H](N)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is QTZWLAHKYHCBMB-PQMUNGQXSA-N. The full InChI is InChI=1S/C21H30F6N8O3/c1-12(32-15-9-31-33-18(37)17(15)21(25,26)27)10-38-11-14(28)6-16(36)34-2-4-35(5-3-34)19-29-7-13(8-30-19)20(22,23)24/h7-8,12,14-15,17,31-32H,2-6,9-11,28H2,1H3,(H,33,37)/t12-,14+,15?,17?/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 556.51 g/mol, XLogP of 0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).