4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide

C27H39N7O3S — CID 71289211

IUPAC4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC4CCNCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H39N7O3S/c1-2-3-14-29-27-30-18-24-25(33-34(26(24)32-27)21-6-8-22(35)9-7-21)20-4-10-23(11-5-20)38(36,37)31-17-19-12-15-28-16-13-19/h4-5,10-11,18-19,21-22,28,31,35H,2-3,6-9,12-17H2,1H3,(H,29,30,32)
InChIKeyVBUKLLMOBSUIRD-UHFFFAOYSA-N
MW541.72 g/mol
LogP3.46
Rot. Bonds10

About 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide (PubChem CID 71289211) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
PubChem CID71289211
Molecular FormulaC27H39N7O3S
Molecular Weight541.72 g/mol
Exact Mass541.28
IUPAC Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC4CCNCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H39N7O3S/c1-2-3-14-29-27-30-18-24-25(33-34(26(24)32-27)21-6-8-22(35)9-7-21)20-4-10-23(11-5-20)38(36,37)31-17-19-12-15-28-16-13-19/h4-5,10-11,18-19,21-22,28,31,35H,2-3,6-9,12-17H2,1H3,(H,29,30,32)
InChIKeyVBUKLLMOBSUIRD-UHFFFAOYSA-N
XLogP3.46
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
CID 71289187
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 71289192
4-[6-(butylamino)-3-(4-piperazin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;ethyl 2-[2-[2-[2-[2-[4-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]acetate
CID 167607070
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
4-[3-bromo-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;3-bromo-N-butyl-2H-pyrazolo[3,4-d]pyrimidin-6-amine;bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);4-chlorocyclohexan-1-ol;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid
CID 159705366
4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 167243104
4-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023856
4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446459
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide (CID 71289211) is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC4CCNCC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide?
The InChIKey is VBUKLLMOBSUIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-2-3-14-29-27-30-18-24-25(33-34(26(24)32-27)21-6-8-22(35)9-7-21)20-4-10-23(11-5-20)38(36,37)31-17-19-12-15-28-16-13-19/h4-5,10-11,18-19,21-22,28,31,35H,2-3,6-9,12-17H2,1H3,(H,29,30,32).
What are the key properties of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide?
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide has a molecular weight of 541.72 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 71289211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).