(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

C27H28ClFN8O2 — CID 118361435

IUPAC(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
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C27H28ClFN8O2/c1-36(2)10-4-7-22(38)30-18-6-3-5-17(15-18)24-23-25(28)34-35-26(23)33-27(32-24)31-19-8-9-20(29)21(16-19)37-11-13-39-14-12-37/h3-9,15-16H,10-14H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)/b7-4+
InChIKeyLEVHQGPWUCIAEZ-QPJJXVBHSA-N
MW551.03 g/mol
LogP4.45
Rot. Bonds8

About (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

(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 (PubChem CID 118361435) has the molecular formula C27H28ClFN8O2 and a molecular weight of 551.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118361435
Molecular FormulaC27H28ClFN8O2
Molecular Weight551.03 g/mol
Exact Mass550.20
IUPAC Name(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
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C27H28ClFN8O2/c1-36(2)10-4-7-22(38)30-18-6-3-5-17(15-18)24-23-25(28)34-35-26(23)33-27(32-24)31-19-8-9-20(29)21(16-19)37-11-13-39-14-12-37/h3-9,15-16H,10-14H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)/b7-4+
InChIKeyLEVHQGPWUCIAEZ-QPJJXVBHSA-N
XLogP4.45
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.
What is the InChIKey of (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?
The InChIKey is LEVHQGPWUCIAEZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H28ClFN8O2/c1-36(2)10-4-7-22(38)30-18-6-3-5-17(15-18)24-23-25(28)34-35-26(23)33-27(32-24)31-19-8-9-20(29)21(16-19)37-11-13-39-14-12-37/h3-9,15-16H,10-14H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)/b7-4+.
What are the key properties of (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?
(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 has a molecular weight of 551.03 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118361435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).