2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C29H36N8O — CID 42669543

IUPAC2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(CCN4CCCCC4)CC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N
InChIInChI=1S/C29H36N8O/c1-34-27(30)25-26(22-9-8-12-24(21-22)38-23-10-4-2-5-11-23)31-29(32-28(25)33-34)37-19-17-36(18-20-37)16-15-35-13-6-3-7-14-35/h2,4-5,8-12,21H,3,6-7,13-20,30H2,1H3
InChIKeyDNGSLEAVHLJVMJ-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.01
Rot. Bonds7

About 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669543) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669543
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(CCN4CCCCC4)CC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N
InChIInChI=1S/C29H36N8O/c1-34-27(30)25-26(22-9-8-12-24(21-22)38-23-10-4-2-5-11-23)31-29(32-28(25)33-34)37-19-17-36(18-20-37)16-15-35-13-6-3-7-14-35/h2,4-5,8-12,21H,3,6-7,13-20,30H2,1H3
InChIKeyDNGSLEAVHLJVMJ-UHFFFAOYSA-N
XLogP4.01
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42669543) is 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCN(CCN4CCCCC4)CC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N.
What is the InChIKey of 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is DNGSLEAVHLJVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-34-27(30)25-26(22-9-8-12-24(21-22)38-23-10-4-2-5-11-23)31-29(32-28(25)33-34)37-19-17-36(18-20-37)16-15-35-13-6-3-7-14-35/h2,4-5,8-12,21H,3,6-7,13-20,30H2,1H3.
What are the key properties of 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 512.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenoxyphenyl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).