bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane

C51H72N12O6S2 — CID 159328937

IUPACbis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane
SMILESC.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C25H34N6O3S.CH4/c2*1-2-3-14-26-25-27-17-22-23(29-31(24(22)28-25)19-8-10-20(32)11-9-19)18-6-12-21(13-7-18)35(33,34)30-15-4-5-16-30;/h2*6-7,12-13,17,19-20,32H,2-5,8-11,14-16H2,1H3,(H,26,27,28);1H4
InChIKeyLESNEKAVIVLJJE-UHFFFAOYSA-N
MW1013.35 g/mol
LogP8.57
Rot. Bonds16

About bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane

bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane (PubChem CID 159328937) has the molecular formula C51H72N12O6S2 and a molecular weight of 1013.35 g/mol. Its IUPAC name is bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane.

Molecular Properties

Compound Namebis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane
PubChem CID159328937
Molecular FormulaC51H72N12O6S2
Molecular Weight1013.35 g/mol
Exact Mass1012.51
IUPAC Namebis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane
SMILESC.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C25H34N6O3S.CH4/c2*1-2-3-14-26-25-27-17-22-23(29-31(24(22)28-25)19-8-10-20(32)11-9-19)18-6-12-21(13-7-18)35(33,34)30-15-4-5-16-30;/h2*6-7,12-13,17,19-20,32H,2-5,8-11,14-16H2,1H3,(H,26,27,28);1H4
InChIKeyLESNEKAVIVLJJE-UHFFFAOYSA-N
XLogP8.57
TPSA226.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.35
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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
(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide
CID 71289208
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-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 68212406
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-[2-(4-hydroxycyclohexyl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 68212446

Frequently Asked Questions

What is the IUPAC name of bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane?
The IUPAC name of bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane (CID 159328937) is bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane.
What is the SMILES notation for bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane?
The canonical SMILES for bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane is C.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane?
The InChIKey is LESNEKAVIVLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H34N6O3S.CH4/c2*1-2-3-14-26-25-27-17-22-23(29-31(24(22)28-25)19-8-10-20(32)11-9-19)18-6-12-21(13-7-18)35(33,34)30-15-4-5-16-30;/h2*6-7,12-13,17,19-20,32H,2-5,8-11,14-16H2,1H3,(H,26,27,28);1H4.
What are the key properties of bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane?
bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane has a molecular weight of 1013.35 g/mol, XLogP of 8.57, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);methane is sourced from PubChem (CID 159328937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).