2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C26H34N8O — CID 136593327

IUPAC2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESCN1CCN(CCC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C26H34N8O/c1-32-10-12-33(13-11-32)9-8-17-2-4-19(5-3-17)34-26-23(25(27)28-16-29-26)24(31-34)22-15-18-14-20(35)6-7-21(18)30-22/h6-7,14-17,19,30,35H,2-5,8-13H2,1H3,(H2,27,28,29)
InChIKeyJWOIRFRTUYQWHA-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 136593327) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
PubChem CID136593327
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESCN1CCN(CCC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C26H34N8O/c1-32-10-12-33(13-11-32)9-8-17-2-4-19(5-3-17)34-26-23(25(27)28-16-29-26)24(31-34)22-15-18-14-20(35)6-7-21(18)30-22/h6-7,14-17,19,30,35H,2-5,8-13H2,1H3,(H2,27,28,29)
InChIKeyJWOIRFRTUYQWHA-UHFFFAOYSA-N
XLogP3.63
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 136593327) is 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is CN1CCN(CCC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The InChIKey is JWOIRFRTUYQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-32-10-12-33(13-11-32)9-8-17-2-4-19(5-3-17)34-26-23(25(27)28-16-29-26)24(31-34)22-15-18-14-20(35)6-7-21(18)30-22/h6-7,14-17,19,30,35H,2-5,8-13H2,1H3,(H2,27,28,29).
What are the key properties of 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 474.61 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 136593327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).