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

C90H127BBr2ClN23O12S3 — CID 159705366

About 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

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 (PubChem CID 159705366) has the molecular formula C90H127BBr2ClN23O12S3 and a molecular weight of 2025.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159705366
• Molecular Formula: C90H127BBr2ClN23O12S3
• Molecular Weight: 2025.43 g/mol
• Exact Mass: 2021.73
• IUPAC Name: 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
• SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(Br)[nH]nc2n1.CCCCNc1ncc2c(Br)nn(C3CCC(O)CC3)c2n1.O=S(=O)(c1ccc(B(O)O)cc1)N1CCCC1.OC1CCC(Cl)CC1
• InChI: InChI=1S/2C25H34N6O3S.C15H22BrN5O.C10H14BNO4S.C9H12BrN5.C6H11ClO/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;1-2-3-8-17-15-18-9-12-13(16)20-21(14(12)19-15)10-4-6-11(22)7-5-10;13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12;1-2-3-4-11-9-12-5-6-7(10)14-15-8(6)13-9;7-5-1-3-6(8)4-2-5/h2*6-7,12-13,17,19-20,32H,2-5,8-11,14-16H2,1H3,(H,26,27,28);9-11,22H,2-8H2,1H3,(H,17,18,19);3-6,13-14H,1-2,7-8H2;5H,2-4H2,1H3,(H2,11,12,13,14,15);5-6,8H,1-4H2
• InChIKey: MYDJFZYJXMPXEV-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 466.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2025.43
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(Br)[nH]nc2n1.CCCCNc1ncc2c(Br)nn(C3CCC(O)CC3)c2n1.O=S(=O)(c1ccc(B(O)O)cc1)N1CCCC1.OC1CCC(Cl)CC1.

What is the InChIKey of 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?

The InChIKey is MYDJFZYJXMPXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H34N6O3S.C15H22BrN5O.C10H14BNO4S.C9H12BrN5.C6H11ClO/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;1-2-3-8-17-15-18-9-12-13(16)20-21(14(12)19-15)10-4-6-11(22)7-5-10;13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12;1-2-3-4-11-9-12-5-6-7(10)14-15-8(6)13-9;7-5-1-3-6(8)4-2-5/h2*6-7,12-13,17,19-20,32H,2-5,8-11,14-16H2,1H3,(H,26,27,28);9-11,22H,2-8H2,1H3,(H,17,18,19);3-6,13-14H,1-2,7-8H2;5H,2-4H2,1H3,(H2,11,12,13,14,15);5-6,8H,1-4H2.

What are the key properties of 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?

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 has a molecular weight of 2025.43 g/mol, XLogP of 14.22, 28 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159705366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).