ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

C25H26FN7O2 — CID 42808169

IUPACethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C25H26FN7O2/c1-2-35-25(34)32-14-12-31(13-15-32)24-28-21(18-10-6-7-11-19(18)26)20-22(27)33(30-23(20)29-24)16-17-8-4-3-5-9-17/h3-11H,2,12-16,27H2,1H3
InChIKeyKGMBKFKEKXLARH-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.54
Rot. Bonds5

About ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 42808169) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID42808169
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Nameethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C25H26FN7O2/c1-2-35-25(34)32-14-12-31(13-15-32)24-28-21(18-10-6-7-11-19(18)26)20-22(27)33(30-23(20)29-24)16-17-8-4-3-5-9-17/h3-11H,2,12-16,27H2,1H3
InChIKeyKGMBKFKEKXLARH-UHFFFAOYSA-N
XLogP3.54
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42669080
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668427
ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667808
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93128084
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667498
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 42808169) is ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1.
What is the InChIKey of ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is KGMBKFKEKXLARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-2-35-25(34)32-14-12-31(13-15-32)24-28-21(18-10-6-7-11-19(18)26)20-22(27)33(30-23(20)29-24)16-17-8-4-3-5-9-17/h3-11H,2,12-16,27H2,1H3.
What are the key properties of ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 42808169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).