N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide

C22H28N8O2 — CID 143571046

IUPACN,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide
SMILESC=CCn1[nH]c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C22H28N8O2/c1-4-9-30-21(32)18-14-23-22(25-20(18)26-30)24-16-5-7-17(8-6-16)29-12-10-28(11-13-29)15-19(31)27(2)3/h4-8,14H,1,9-13,15H2,2-3H3,(H2,23,24,25,26)
InChIKeyXAROJTYUIWRORZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.26
Rot. Bonds7

About N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide

N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide (PubChem CID 143571046) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide
PubChem CID143571046
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC NameN,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide
SMILESC=CCn1[nH]c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C22H28N8O2/c1-4-9-30-21(32)18-14-23-22(25-20(18)26-30)24-16-5-7-17(8-6-16)29-12-10-28(11-13-29)15-19(31)27(2)3/h4-8,14H,1,9-13,15H2,2-3H3,(H2,23,24,25,26)
InChIKeyXAROJTYUIWRORZ-UHFFFAOYSA-N
XLogP1.26
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 143570984
6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 143570978
3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide
CID 67172116
4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 139389839
N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 67171277
8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
CID 89388423
7-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]heptanoic acid
CID 169226190
6-[4-[4-(2-ethoxyethyl)piperazin-1-yl]anilino]-1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170356
6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 170282953
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;sulfuric acid
CID 25064695
6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755937

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide (CID 143571046) is N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide is C=CCn1[nH]c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3)ncc2c1=O.
What is the InChIKey of N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide?
The InChIKey is XAROJTYUIWRORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-4-9-30-21(32)18-14-23-22(25-20(18)26-30)24-16-5-7-17(8-6-16)29-12-10-28(11-13-29)15-19(31)27(2)3/h4-8,14H,1,9-13,15H2,2-3H3,(H2,23,24,25,26).
What are the key properties of N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide?
N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide has a molecular weight of 436.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 143571046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).