2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

C28H31FN8O2 — CID 42668427

IUPAC2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESNc1c2c(-c3ccccc3F)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C28H31FN8O2/c29-22-9-5-4-8-21(22)25-24-26(30)37(18-20-6-2-1-3-7-20)33-27(24)32-28(31-25)36-12-10-34(11-13-36)19-23(38)35-14-16-39-17-15-35/h1-9H,10-19,30H2
InChIKeyJSBUGGXIYQEABN-UHFFFAOYSA-N
MW530.61 g/mol
LogP2.24
Rot. Bonds6

About 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 42668427) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID42668427
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESNc1c2c(-c3ccccc3F)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C28H31FN8O2/c29-22-9-5-4-8-21(22)25-24-26(30)37(18-20-6-2-1-3-7-20)33-27(24)32-28(31-25)36-12-10-34(11-13-36)19-23(38)35-14-16-39-17-15-35/h1-9H,10-19,30H2
InChIKeyJSBUGGXIYQEABN-UHFFFAOYSA-N
XLogP2.24
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone 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-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42808291
2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668344
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667498
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668520
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 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) is 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is Nc1c2c(-c3ccccc3F)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is JSBUGGXIYQEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c29-22-9-5-4-8-21(22)25-24-26(30)37(18-20-6-2-1-3-7-20)33-27(24)32-28(31-25)36-12-10-34(11-13-36)19-23(38)35-14-16-39-17-15-35/h1-9H,10-19,30H2.
What are the key properties of 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 530.61 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 42668427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).