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

C27H38FN7O — CID 71289234

IUPAC4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCN(CC)CC4)c(F)c3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38FN7O/c1-3-5-12-29-27-30-18-22-25(32-35(26(22)31-27)20-7-9-21(36)10-8-20)19-6-11-24(23(28)17-19)34-15-13-33(4-2)14-16-34/h6,11,17-18,20-21,36H,3-5,7-10,12-16H2,1-2H3,(H,29,30,31)
InChIKeyVNBSIHDGTFVNQU-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.46
Rot. Bonds8

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

4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 71289234) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID71289234
Molecular FormulaC27H38FN7O
Molecular Weight495.65 g/mol
Exact Mass495.31
IUPAC Name4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCN(CC)CC4)c(F)c3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38FN7O/c1-3-5-12-29-27-30-18-22-25(32-35(26(22)31-27)20-7-9-21(36)10-8-20)19-6-11-24(23(28)17-19)34-15-13-33(4-2)14-16-34/h6,11,17-18,20-21,36H,3-5,7-10,12-16H2,1-2H3,(H,29,30,31)
InChIKeyVNBSIHDGTFVNQU-UHFFFAOYSA-N
XLogP4.46
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 71289234) is 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]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)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(N4CCN(CC)CC4)c(F)c3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is VNBSIHDGTFVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O/c1-3-5-12-29-27-30-18-22-25(32-35(26(22)31-27)20-7-9-21(36)10-8-20)19-6-11-24(23(28)17-19)34-15-13-33(4-2)14-16-34/h6,11,17-18,20-21,36H,3-5,7-10,12-16H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 495.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).