(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C29H25FN8O — CID 71679580

IUPAC(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1C#N
InChIInChI=1S/C29H25FN8O/c1-37(2)10-4-7-28(39)36-25-14-24-26(13-20(25)15-31)32-18-33-29(24)35-23-8-9-27-21(12-23)16-34-38(27)17-19-5-3-6-22(30)11-19/h3-9,11-14,16,18H,10,17H2,1-2H3,(H,36,39)(H,32,33,35)/b7-4+
InChIKeyLPTIVTWSKMZWDI-QPJJXVBHSA-N
MW520.57 g/mol
LogP4.84
Rot. Bonds8

About (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 71679580) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID71679580
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1C#N
InChIInChI=1S/C29H25FN8O/c1-37(2)10-4-7-28(39)36-25-14-24-26(13-20(25)15-31)32-18-33-29(24)35-23-8-9-27-21(12-23)16-34-38(27)17-19-5-3-6-22(30)11-19/h3-9,11-14,16,18H,10,17H2,1-2H3,(H,36,39)(H,32,33,35)/b7-4+
InChIKeyLPTIVTWSKMZWDI-QPJJXVBHSA-N
XLogP4.84
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 71679580) is (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1C#N.
What is the InChIKey of (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LPTIVTWSKMZWDI-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-37(2)10-4-7-28(39)36-25-14-24-26(13-20(25)15-31)32-18-33-29(24)35-23-8-9-27-21(12-23)16-34-38(27)17-19-5-3-6-22(30)11-19/h3-9,11-14,16,18H,10,17H2,1-2H3,(H,36,39)(H,32,33,35)/b7-4+.
What are the key properties of (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 520.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71679580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).