4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C28H36F4N6O3S — CID 89495750

IUPAC4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H36F4N6O3S/c1-2-3-10-33-27-34-16-22-23(17-38(26(22)35-27)20-5-7-21(39)8-6-20)19-4-9-25(24(29)15-19)42(40,41)37-13-11-36(12-14-37)18-28(30,31)32/h4,9,15-17,20-21,39H,2-3,5-8,10-14,18H2,1H3,(H,33,34,35)
InChIKeyBPFIPYIIVJLOML-UHFFFAOYSA-N
MW612.69 g/mol
LogP4.79
Rot. Bonds9

About 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495750) has the molecular formula C28H36F4N6O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495750
Molecular FormulaC28H36F4N6O3S
Molecular Weight612.69 g/mol
Exact Mass612.25
IUPAC Name4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H36F4N6O3S/c1-2-3-10-33-27-34-16-22-23(17-38(26(22)35-27)20-5-7-21(39)8-6-20)19-4-9-25(24(29)15-19)42(40,41)37-13-11-36(12-14-37)18-28(30,31)32/h4,9,15-17,20-21,39H,2-3,5-8,10-14,18H2,1H3,(H,33,34,35)
InChIKeyBPFIPYIIVJLOML-UHFFFAOYSA-N
XLogP4.79
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495750) is 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is BPFIPYIIVJLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N6O3S/c1-2-3-10-33-27-34-16-22-23(17-38(26(22)35-27)20-5-7-21(39)8-6-20)19-4-9-25(24(29)15-19)42(40,41)37-13-11-36(12-14-37)18-28(30,31)32/h4,9,15-17,20-21,39H,2-3,5-8,10-14,18H2,1H3,(H,33,34,35).
What are the key properties of 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 612.69 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).