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

C23H28F6N8O4S — CID 87058482

IUPAC4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1
InChIInChI=1S/C23H28F6N8O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(30)32-11-15)17-33-9-14(10-34-17)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t20-/m0/s1
InChIKeyCHKQAFGRIODCGI-FQEVSTJZSA-N
MW626.58 g/mol
LogP0.47
Rot. Bonds6

About 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 87058482) has the molecular formula C23H28F6N8O4S and a molecular weight of 626.58 g/mol. Its IUPAC name is 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 CID87058482
Molecular FormulaC23H28F6N8O4S
Molecular Weight626.58 g/mol
Exact Mass626.19
IUPAC Name4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1
InChIInChI=1S/C23H28F6N8O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(30)32-11-15)17-33-9-14(10-34-17)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t20-/m0/s1
InChIKeyCHKQAFGRIODCGI-FQEVSTJZSA-N
XLogP0.47
TPSA166.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 87058482) is 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1.
What is the InChIKey of 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 CHKQAFGRIODCGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28F6N8O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(30)32-11-15)17-33-9-14(10-34-17)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 626.58 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[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 87058482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).