4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H30F6N6O5S2 — CID 87058246

IUPAC4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H30F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-18,35,38-39H,2-4,6-7,10-13,32H2/t16?,17?,18?,22-/m1/s1
InChIKeyRKUCNHWBWOIDOW-HEGUNSDMSA-N
MW672.67 g/mol
LogP0.94
Rot. Bonds6

About 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058246) has the molecular formula C25H30F6N6O5S2 and a molecular weight of 672.67 g/mol. Its IUPAC name is 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058246
Molecular FormulaC25H30F6N6O5S2
Molecular Weight672.67 g/mol
Exact Mass672.16
IUPAC Name4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H30F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-18,35,38-39H,2-4,6-7,10-13,32H2/t16?,17?,18?,22-/m1/s1
InChIKeyRKUCNHWBWOIDOW-HEGUNSDMSA-N
XLogP0.94
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.67
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058246) is 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is NC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1.
What is the InChIKey of 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is RKUCNHWBWOIDOW-HEGUNSDMSA-N. The full InChI is InChI=1S/C25H30F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-18,35,38-39H,2-4,6-7,10-13,32H2/t16?,17?,18?,22-/m1/s1.
What are the key properties of 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 672.67 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).