4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid

C22H29N5O4S — CID 88890588

IUPAC4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)O)cc3)nn(CC3CCC(O)CC3)c2n1
InChIInChI=1S/C22H29N5O4S/c1-2-3-12-23-22-24-13-19-20(16-6-10-18(11-7-16)32(29,30)31)26-27(21(19)25-22)14-15-4-8-17(28)9-5-15/h6-7,10-11,13,15,17,28H,2-5,8-9,12,14H2,1H3,(H,23,24,25)(H,29,30,31)
InChIKeyIEGRZSZMRKRFLU-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.50
Rot. Bonds8

About 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid

4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid (PubChem CID 88890588) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
PubChem CID88890588
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)O)cc3)nn(CC3CCC(O)CC3)c2n1
InChIInChI=1S/C22H29N5O4S/c1-2-3-12-23-22-24-13-19-20(16-6-10-18(11-7-16)32(29,30)31)26-27(21(19)25-22)14-15-4-8-17(28)9-5-15/h6-7,10-11,13,15,17,28H,2-5,8-9,12,14H2,1H3,(H,23,24,25)(H,29,30,31)
InChIKeyIEGRZSZMRKRFLU-UHFFFAOYSA-N
XLogP3.50
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid (CID 88890588) is 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)O)cc3)nn(CC3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid?
The InChIKey is IEGRZSZMRKRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-2-3-12-23-22-24-13-19-20(16-6-10-18(11-7-16)32(29,30)31)26-27(21(19)25-22)14-15-4-8-17(28)9-5-15/h6-7,10-11,13,15,17,28H,2-5,8-9,12,14H2,1H3,(H,23,24,25)(H,29,30,31).
What are the key properties of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid?
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid has a molecular weight of 459.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid is sourced from PubChem (CID 88890588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).