3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C34H41ClN8O — CID 23729361

IUPAC3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOCCN1CCN(C2CCC(n3nc(-c4ccc5c(ccn5Cc5ccccc5Cl)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C34H41ClN8O/c1-2-44-20-19-40-15-17-41(18-16-40)27-8-10-28(11-9-27)43-34-31(33(36)37-23-38-34)32(39-43)25-7-12-30-24(21-25)13-14-42(30)22-26-5-3-4-6-29(26)35/h3-7,12-14,21,23,27-28H,2,8-11,15-20,22H2,1H3,(H2,36,37,38)
InChIKeyOQFICZNWVBVYLB-UHFFFAOYSA-N
MW613.21 g/mol
LogP5.87
Rot. Bonds9

About 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23729361) has the molecular formula C34H41ClN8O and a molecular weight of 613.21 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23729361
Molecular FormulaC34H41ClN8O
Molecular Weight613.21 g/mol
Exact Mass612.31
IUPAC Name3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOCCN1CCN(C2CCC(n3nc(-c4ccc5c(ccn5Cc5ccccc5Cl)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C34H41ClN8O/c1-2-44-20-19-40-15-17-41(18-16-40)27-8-10-28(11-9-27)43-34-31(33(36)37-23-38-34)32(39-43)25-7-12-30-24(21-25)13-14-42(30)22-26-5-3-4-6-29(26)35/h3-7,12-14,21,23,27-28H,2,8-11,15-20,22H2,1H3,(H2,36,37,38)
InChIKeyOQFICZNWVBVYLB-UHFFFAOYSA-N
XLogP5.87
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 55.87
H-Bond Donors ≤ 51
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 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 23729361) is 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCOCCN1CCN(C2CCC(n3nc(-c4ccc5c(ccn5Cc5ccccc5Cl)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OQFICZNWVBVYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN8O/c1-2-44-20-19-40-15-17-41(18-16-40)27-8-10-28(11-9-27)43-34-31(33(36)37-23-38-34)32(39-43)25-7-12-30-24(21-25)13-14-42(30)22-26-5-3-4-6-29(26)35/h3-7,12-14,21,23,27-28H,2,8-11,15-20,22H2,1H3,(H2,36,37,38).
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 613.21 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23729361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).