(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide

C25H28N6O2 — CID 89056498

IUPAC(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
SMILESC=C/C=C(\C=C/C)Oc1ccc(-c2nn(CCN(C)C(=O)/C=C/C)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H28N6O2/c1-5-8-19(9-6-2)33-20-13-11-18(12-14-20)23-22-24(26)27-17-28-25(22)31(29-23)16-15-30(4)21(32)10-7-3/h5-14,17H,1,15-16H2,2-4H3,(H2,26,27,28)/b9-6-,10-7+,19-8+
InChIKeyAKCKJZGUQLIGLZ-JHXNIRLFSA-N
MW444.54 g/mol
LogP4.13
Rot. Bonds9

About (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide

(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide (PubChem CID 89056498) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
PubChem CID89056498
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
SMILESC=C/C=C(\C=C/C)Oc1ccc(-c2nn(CCN(C)C(=O)/C=C/C)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H28N6O2/c1-5-8-19(9-6-2)33-20-13-11-18(12-14-20)23-22-24(26)27-17-28-25(22)31(29-23)16-15-30(4)21(32)10-7-3/h5-14,17H,1,15-16H2,2-4H3,(H2,26,27,28)/b9-6-,10-7+,19-8+
InChIKeyAKCKJZGUQLIGLZ-JHXNIRLFSA-N
XLogP4.13
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide 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

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
CID 89189075
(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
CID 159035815
1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171801921
1-[3-[4-amino-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051
[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
CID 147035456
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
N-[2-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide
CID 131982961
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide (CID 89056498) is (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide is C=C/C=C(\C=C/C)Oc1ccc(-c2nn(CCN(C)C(=O)/C=C/C)c3ncnc(N)c23)cc1.
What is the InChIKey of (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide?
The InChIKey is AKCKJZGUQLIGLZ-JHXNIRLFSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-5-8-19(9-6-2)33-20-13-11-18(12-14-20)23-22-24(26)27-17-28-25(22)31(29-23)16-15-30(4)21(32)10-7-3/h5-14,17H,1,15-16H2,2-4H3,(H2,26,27,28)/b9-6-,10-7+,19-8+.
What are the key properties of (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide?
(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide has a molecular weight of 444.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide is sourced from PubChem (CID 89056498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).