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

C25H32N8O — CID 136593339

IUPAC2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESCN1CCN(CC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H32N8O/c1-31-8-10-32(11-9-31)14-16-2-4-18(5-3-16)33-25-22(24(26)27-15-28-25)23(30-33)21-13-17-12-19(34)6-7-20(17)29-21/h6-7,12-13,15-16,18,29,34H,2-5,8-11,14H2,1H3,(H2,26,27,28)
InChIKeyZCIRKAPKMYBVBX-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.24
Rot. Bonds4

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

2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 136593339) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
PubChem CID136593339
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESCN1CCN(CC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H32N8O/c1-31-8-10-32(11-9-31)14-16-2-4-18(5-3-16)33-25-22(24(26)27-15-28-25)23(30-33)21-13-17-12-19(34)6-7-20(17)29-21/h6-7,12-13,15-16,18,29,34H,2-5,8-11,14H2,1H3,(H2,26,27,28)
InChIKeyZCIRKAPKMYBVBX-UHFFFAOYSA-N
XLogP3.24
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.24
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-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 136593339) is 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is CN1CCN(CC2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The InChIKey is ZCIRKAPKMYBVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-31-8-10-32(11-9-31)14-16-2-4-18(5-3-16)33-25-22(24(26)27-15-28-25)23(30-33)21-13-17-12-19(34)6-7-20(17)29-21/h6-7,12-13,15-16,18,29,34H,2-5,8-11,14H2,1H3,(H2,26,27,28).
What are the key properties of 2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 460.59 g/mol, XLogP of 3.24, 4 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-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 136593339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).