4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one

C29H30FN9O2 — CID 22346800

IUPAC4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one
SMILESCc1ccc2oc(Nc3ccc(-c4nn(C5CCC(N6CCNC(=O)C6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIInChI=1S/C29H30FN9O2/c1-16-2-9-23-22(12-16)36-29(41-23)35-21-8-3-17(13-20(21)30)26-25-27(31)33-15-34-28(25)39(37-26)19-6-4-18(5-7-19)38-11-10-32-24(40)14-38/h2-3,8-9,12-13,15,18-19H,4-7,10-11,14H2,1H3,(H,32,40)(H,35,36)(H2,31,33,34)
InChIKeyFKECLDDSQHYTIL-UHFFFAOYSA-N
MW555.62 g/mol
LogP4.32
Rot. Bonds5

About 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one

4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one (PubChem CID 22346800) has the molecular formula C29H30FN9O2 and a molecular weight of 555.62 g/mol. Its IUPAC name is 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one
PubChem CID22346800
Molecular FormulaC29H30FN9O2
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one
SMILESCc1ccc2oc(Nc3ccc(-c4nn(C5CCC(N6CCNC(=O)C6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIInChI=1S/C29H30FN9O2/c1-16-2-9-23-22(12-16)36-29(41-23)35-21-8-3-17(13-20(21)30)26-25-27(31)33-15-34-28(25)39(37-26)19-6-4-18(5-7-19)38-11-10-32-24(40)14-38/h2-3,8-9,12-13,15,18-19H,4-7,10-11,14H2,1H3,(H,32,40)(H,35,36)(H2,31,33,34)
InChIKeyFKECLDDSQHYTIL-UHFFFAOYSA-N
XLogP4.32
TPSA140.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one 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 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one?
The IUPAC name of 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one (CID 22346800) is 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one?
The canonical SMILES for 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one is Cc1ccc2oc(Nc3ccc(-c4nn(C5CCC(N6CCNC(=O)C6)CC5)c5ncnc(N)c45)cc3F)nc2c1.
What is the InChIKey of 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one?
The InChIKey is FKECLDDSQHYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O2/c1-16-2-9-23-22(12-16)36-29(41-23)35-21-8-3-17(13-20(21)30)26-25-27(31)33-15-34-28(25)39(37-26)19-6-4-18(5-7-19)38-11-10-32-24(40)14-38/h2-3,8-9,12-13,15,18-19H,4-7,10-11,14H2,1H3,(H,32,40)(H,35,36)(H2,31,33,34).
What are the key properties of 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one?
4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one has a molecular weight of 555.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-3-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-2-one is sourced from PubChem (CID 22346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).