(E)-N-[3-[3-chloro-6-(4-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

C27H29ClN8O3 — CID 118361423

IUPAC(E)-N-[3-[3-chloro-6-(4-hydroxy-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(O)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C27H29ClN8O3/c1-35(2)10-4-7-22(38)29-18-6-3-5-17(15-18)24-23-25(28)33-34-26(23)32-27(31-24)30-19-8-9-21(37)20(16-19)36-11-13-39-14-12-36/h3-9,15-16,37H,10-14H2,1-2H3,(H,29,38)(H2,30,31,32,33,34)/b7-4+
InChIKeyUQKMCVXIZJUIPY-QPJJXVBHSA-N
MW549.04 g/mol
LogP4.02
Rot. Bonds8

About (E)-N-[3-[3-chloro-6-(4-hydroxy-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-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118361423) has the molecular formula C27H29ClN8O3 and a molecular weight of 549.04 g/mol. Its IUPAC name is (E)-N-[3-[3-chloro-6-(4-hydroxy-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-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID118361423
Molecular FormulaC27H29ClN8O3
Molecular Weight549.04 g/mol
Exact Mass548.21
IUPAC Name(E)-N-[3-[3-chloro-6-(4-hydroxy-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(O)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1
InChIInChI=1S/C27H29ClN8O3/c1-35(2)10-4-7-22(38)29-18-6-3-5-17(15-18)24-23-25(28)33-34-26(23)32-27(31-24)30-19-8-9-21(37)20(16-19)36-11-13-39-14-12-36/h3-9,15-16,37H,10-14H2,1-2H3,(H,29,38)(H2,30,31,32,33,34)/b7-4+
InChIKeyUQKMCVXIZJUIPY-QPJJXVBHSA-N
XLogP4.02
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-chloro-6-(4-hydroxy-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-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118361423) is (E)-N-[3-[3-chloro-6-(4-hydroxy-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-hydroxy-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-hydroxy-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(O)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.
What is the InChIKey of (E)-N-[3-[3-chloro-6-(4-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UQKMCVXIZJUIPY-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H29ClN8O3/c1-35(2)10-4-7-22(38)29-18-6-3-5-17(15-18)24-23-25(28)33-34-26(23)32-27(31-24)30-19-8-9-21(37)20(16-19)36-11-13-39-14-12-36/h3-9,15-16,37H,10-14H2,1-2H3,(H,29,38)(H2,30,31,32,33,34)/b7-4+.
What are the key properties of (E)-N-[3-[3-chloro-6-(4-hydroxy-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-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 549.04 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-chloro-6-(4-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118361423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).