4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C80H110FN17O9S3 — CID 167554383

IUPAC4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37FN6O3S.C27H37N5O3S.C26H36N6O3S/c1-3-4-11-29-27-30-17-22-23(18-34(26(22)31-27)20-6-8-21(35)9-7-20)19-5-10-25(24(28)16-19)38(36,37)33-14-12-32(2)13-15-33;1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31;1-2-3-15-27-26-28-18-23-24(30-32(25(23)29-26)20-9-11-21(33)12-10-20)19-7-13-22(14-8-19)36(34,35)31-16-5-4-6-17-31/h5,10,16-18,20-21,35H,3-4,6-9,11-15H2,1-2H3,(H,29,30,31);7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30);7-8,13-14,18,20-21,33H,2-6,9-12,15-17H2,1H3,(H,27,28,29)
InChIKeyCUXRTBQMJFEYLP-UHFFFAOYSA-N
MW1569.07 g/mol
LogP13.18
Rot. Bonds24

About 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 167554383) has the molecular formula C80H110FN17O9S3 and a molecular weight of 1569.07 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID167554383
Molecular FormulaC80H110FN17O9S3
Molecular Weight1569.07 g/mol
Exact Mass1567.78
IUPAC Name4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37FN6O3S.C27H37N5O3S.C26H36N6O3S/c1-3-4-11-29-27-30-17-22-23(18-34(26(22)31-27)20-6-8-21(35)9-7-20)19-5-10-25(24(28)16-19)38(36,37)33-14-12-32(2)13-15-33;1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31;1-2-3-15-27-26-28-18-23-24(30-32(25(23)29-26)20-9-11-21(33)12-10-20)19-7-13-22(14-8-19)36(34,35)31-16-5-4-6-17-31/h5,10,16-18,20-21,35H,3-4,6-9,11-15H2,1-2H3,(H,29,30,31);7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30);7-8,13-14,18,20-21,33H,2-6,9-12,15-17H2,1H3,(H,27,28,29)
InChIKeyCUXRTBQMJFEYLP-UHFFFAOYSA-N
XLogP13.18
TPSA317.18 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001569.07
LogP ≤ 513.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

Cyclohexanol, 4-(6-(butylamino)-3-(4-(4-morpholinylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-, trans-
CID 68212798
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 68212513
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 71289188
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 71289210
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclohexylbenzenesulfonamide
CID 68212410
N-butyl-4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
CID 68212413
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-propan-2-ylbenzenesulfonamide
CID 68212426
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 68212442
4-[3-[4-(4-Aminopiperidin-1-yl)sulfonylphenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 68212444
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 68212461
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzenesulfonamide
CID 68212514
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopentylbenzenesulfonamide
CID 68212765

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 167554383) is 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is CUXRTBQMJFEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O3S.C27H37N5O3S.C26H36N6O3S/c1-3-4-11-29-27-30-17-22-23(18-34(26(22)31-27)20-6-8-21(35)9-7-20)19-5-10-25(24(28)16-19)38(36,37)33-14-12-32(2)13-15-33;1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31;1-2-3-15-27-26-28-18-23-24(30-32(25(23)29-26)20-9-11-21(33)12-10-20)19-7-13-22(14-8-19)36(34,35)31-16-5-4-6-17-31/h5,10,16-18,20-21,35H,3-4,6-9,11-15H2,1-2H3,(H,29,30,31);7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30);7-8,13-14,18,20-21,33H,2-6,9-12,15-17H2,1H3,(H,27,28,29).
What are the key properties of 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1569.07 g/mol, XLogP of 13.18, 24 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[6-(butylamino)-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 167554383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).