3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

C18H27F3N8O2S — CID 155537738

IUPAC3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCNCC4)n[nH]c3n2)CC1
InChIInChI=1S/C18H27F3N8O2S/c19-18(20,21)5-10-32(30,31)28-13-3-1-12(2-4-13)24-17-23-11-14-15(25-17)26-27-16(14)29-8-6-22-7-9-29/h11-13,22,28H,1-10H2,(H2,23,24,25,26,27)
InChIKeyCIBJNHMEQYGPKM-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.36
Rot. Bonds7

About 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155537738) has the molecular formula C18H27F3N8O2S and a molecular weight of 476.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155537738
Molecular FormulaC18H27F3N8O2S
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCNCC4)n[nH]c3n2)CC1
InChIInChI=1S/C18H27F3N8O2S/c19-18(20,21)5-10-32(30,31)28-13-3-1-12(2-4-13)24-17-23-11-14-15(25-17)26-27-16(14)29-8-6-22-7-9-29/h11-13,22,28H,1-10H2,(H2,23,24,25,26,27)
InChIKeyCIBJNHMEQYGPKM-UHFFFAOYSA-N
XLogP1.36
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155537738) is 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCNCC4)n[nH]c3n2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is CIBJNHMEQYGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N8O2S/c19-18(20,21)5-10-32(30,31)28-13-3-1-12(2-4-13)24-17-23-11-14-15(25-17)26-27-16(14)29-8-6-22-7-9-29/h11-13,22,28H,1-10H2,(H2,23,24,25,26,27).
What are the key properties of 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 476.53 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[(3-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155537738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).