4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C24H29F6N7O4S2 — CID 87058315

IUPAC4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC(N)=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C24H29F6N7O4S2/c1-21(2)19(38)32-5-6-35(21)12-16-13-36(43(40,41)18-9-15(31)3-4-17(18)42)7-8-37(16)20-33-10-14(11-34-20)22(39,23(25,26)27)24(28,29)30/h3,9-11,16,39H,4-8,12-13,31H2,1-2H3,(H,32,38)/t16-/m0/s1
InChIKeyKEDGQHGGBAKPNC-INIZCTEOSA-N
MW657.66 g/mol
LogP1.32
Rot. Bonds6

About 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 87058315) has the molecular formula C24H29F6N7O4S2 and a molecular weight of 657.66 g/mol. Its IUPAC name is 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID87058315
Molecular FormulaC24H29F6N7O4S2
Molecular Weight657.66 g/mol
Exact Mass657.16
IUPAC Name4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC(N)=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C24H29F6N7O4S2/c1-21(2)19(38)32-5-6-35(21)12-16-13-36(43(40,41)18-9-15(31)3-4-17(18)42)7-8-37(16)20-33-10-14(11-34-20)22(39,23(25,26)27)24(28,29)30/h3,9-11,16,39H,4-8,12-13,31H2,1-2H3,(H,32,38)/t16-/m0/s1
InChIKeyKEDGQHGGBAKPNC-INIZCTEOSA-N
XLogP1.32
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.66
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 123243163
3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one
CID 152976037
3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583193
2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87058501
2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 86670393
5,5-dimethyl-1-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]imidazolidine-2,4-dione
CID 88876499
(3S)-3-methyl-4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 88876498
2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876800
4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87059078
9-[[4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 123510930
4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 87058656
5-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 87058708

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 87058315) is 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC(N)=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is KEDGQHGGBAKPNC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F6N7O4S2/c1-21(2)19(38)32-5-6-35(21)12-16-13-36(43(40,41)18-9-15(31)3-4-17(18)42)7-8-37(16)20-33-10-14(11-34-20)22(39,23(25,26)27)24(28,29)30/h3,9-11,16,39H,4-8,12-13,31H2,1-2H3,(H,32,38)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 657.66 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 87058315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).