1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

C24H24FN7O2 — CID 42668993

IUPAC1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2nc(N3CCN(C(C)=O)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c1
InChIInChI=1S/C24H24FN7O2/c1-15(33)30-9-11-31(12-10-30)24-27-21(16-5-3-8-19(13-16)34-2)20-22(26)32(29-23(20)28-24)18-7-4-6-17(25)14-18/h3-8,13-14H,9-12,26H2,1-2H3
InChIKeyOGHDGDSSYNJVIS-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 42668993) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID42668993
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2nc(N3CCN(C(C)=O)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c1
InChIInChI=1S/C24H24FN7O2/c1-15(33)30-9-11-31(12-10-30)24-27-21(16-5-3-8-19(13-16)34-2)20-22(26)32(29-23(20)28-24)18-7-4-6-17(25)14-18/h3-8,13-14H,9-12,26H2,1-2H3
InChIKeyOGHDGDSSYNJVIS-UHFFFAOYSA-N
XLogP2.88
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668828
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668916
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807757
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807963
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668905
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
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808028
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667976
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668645
4-(3-methoxyphenyl)-6-methylsulfanyl-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807540
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807541
2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808105

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 42668993) is 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is COc1cccc(-c2nc(N3CCN(C(C)=O)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c1.
What is the InChIKey of 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is OGHDGDSSYNJVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-15(33)30-9-11-31(12-10-30)24-27-21(16-5-3-8-19(13-16)34-2)20-22(26)32(29-23(20)28-24)18-7-4-6-17(25)14-18/h3-8,13-14H,9-12,26H2,1-2H3.
What are the key properties of 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 461.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42668993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).