acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone

C25H27N7O4 — CID 22347141

IUPACacetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone
SMILESCC(=O)O.CNCC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N7O2.C2H4O2/c1-25-11-19(31)29-12-16(13-29)30-23-20(22(24)26-14-27-23)21(28-30)15-7-9-18(10-8-15)32-17-5-3-2-4-6-17;1-2(3)4/h2-10,14,16,25H,11-13H2,1H3,(H2,24,26,27);1H3,(H,3,4)
InChIKeyQLGDGSWVAUYESR-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.56
Rot. Bonds6

About acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone

acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone (PubChem CID 22347141) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Nameacetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone
PubChem CID22347141
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Nameacetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone
SMILESCC(=O)O.CNCC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N7O2.C2H4O2/c1-25-11-19(31)29-12-16(13-29)30-23-20(22(24)26-14-27-23)21(28-30)15-7-9-18(10-8-15)32-17-5-3-2-4-6-17;1-2(3)4/h2-10,14,16,25H,11-13H2,1H3,(H2,24,26,27);1H3,(H,3,4)
InChIKeyQLGDGSWVAUYESR-UHFFFAOYSA-N
XLogP2.56
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]propanal
CID 174457291
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-3-en-1-one
CID 78319034
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 122432644
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
(3R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 145124755
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 134222442
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one
CID 172547512
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone (CID 22347141) is acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone is CC(=O)O.CNCC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is QLGDGSWVAUYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2.C2H4O2/c1-25-11-19(31)29-12-16(13-29)30-23-20(22(24)26-14-27-23)21(28-30)15-7-9-18(10-8-15)32-17-5-3-2-4-6-17;1-2(3)4/h2-10,14,16,25H,11-13H2,1H3,(H2,24,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone?
acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 489.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 22347141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).