1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C25H22Cl2N6O2 — CID 147858252

IUPAC1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33/h2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32)
InChIKeyHWEAUGMCDFOFMC-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.20
Rot. Bonds7

About 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 147858252) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID147858252
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33/h2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32)
InChIKeyHWEAUGMCDFOFMC-UHFFFAOYSA-N
XLogP5.20
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69131797
(E)-N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118361435
N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361442
N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361455
(E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118361558
N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361695
1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 146915508
1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157072100
1-[4-fluoro-3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157072101
1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157072105
(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
CID 157137079
1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157316849

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 147858252) is 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is HWEAUGMCDFOFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33/h2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32).
What are the key properties of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 509.40 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 147858252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).