4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C27H39N7O3S — CID 71289223

IUPAC4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H39N7O3S/c1-3-5-14-28-27-29-19-24-25(31-34(26(24)30-27)21-8-10-22(35)11-9-21)20-6-12-23(13-7-20)38(36,37)33-17-15-32(4-2)16-18-33/h6-7,12-13,19,21-22,35H,3-5,8-11,14-18H2,1-2H3,(H,28,29,30)
InChIKeyQZDAKXDADYSIIL-UHFFFAOYSA-N
MW541.72 g/mol
LogP3.51
Rot. Bonds9

About 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 71289223) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID71289223
Molecular FormulaC27H39N7O3S
Molecular Weight541.72 g/mol
Exact Mass541.28
IUPAC Name4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H39N7O3S/c1-3-5-14-28-27-29-19-24-25(31-34(26(24)30-27)21-8-10-22(35)11-9-21)20-6-12-23(13-7-20)38(36,37)33-17-15-32(4-2)16-18-33/h6-7,12-13,19,21-22,35H,3-5,8-11,14-18H2,1-2H3,(H,28,29,30)
InChIKeyQZDAKXDADYSIIL-UHFFFAOYSA-N
XLogP3.51
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 71289223) is 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(CC)CC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is QZDAKXDADYSIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-3-5-14-28-27-29-19-24-25(31-34(26(24)30-27)21-8-10-22(35)11-9-21)20-6-12-23(13-7-20)38(36,37)33-17-15-32(4-2)16-18-33/h6-7,12-13,19,21-22,35H,3-5,8-11,14-18H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 541.72 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71289223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).