2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C30H29ClFN7O — CID 42807741

IUPAC2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCN(c4cc(Cl)ccc4C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C30H29ClFN7O/c1-19-8-9-21(31)16-25(19)37-12-14-38(15-13-37)30-34-27(23-11-10-22(40-2)17-24(23)32)26-28(33)39(36-29(26)35-30)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18,33H2,1-2H3
InChIKeyYGBGTSCPUQIAAB-UHFFFAOYSA-N
MW558.06 g/mol
LogP5.56
Rot. Bonds6

About 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807741) has the molecular formula C30H29ClFN7O and a molecular weight of 558.06 g/mol. Its IUPAC name is 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807741
Molecular FormulaC30H29ClFN7O
Molecular Weight558.06 g/mol
Exact Mass557.21
IUPAC Name2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCN(c4cc(Cl)ccc4C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C30H29ClFN7O/c1-19-8-9-21(31)16-25(19)37-12-14-38(15-13-37)30-34-27(23-11-10-22(40-2)17-24(23)32)26-28(33)39(36-29(26)35-30)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18,33H2,1-2H3
InChIKeyYGBGTSCPUQIAAB-UHFFFAOYSA-N
XLogP5.56
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
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-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 83277968
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-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667553
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807741) is 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCN(c4cc(Cl)ccc4C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1.
What is the InChIKey of 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is YGBGTSCPUQIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O/c1-19-8-9-21(31)16-25(19)37-12-14-38(15-13-37)30-34-27(23-11-10-22(40-2)17-24(23)32)26-28(33)39(36-29(26)35-30)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18,33H2,1-2H3.
What are the key properties of 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 558.06 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).