(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide

C34H38N8O2 — CID 134146699

IUPAC(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C34H38N8O2/c1-4-44-32-17-29-28(16-30(32)40-33(43)11-8-14-41-19-23(2)38-24(3)20-41)34(36-22-35-29)39-27-12-13-31-26(15-27)18-37-42(31)21-25-9-6-5-7-10-25/h5-13,15-18,22-24,38H,4,14,19-21H2,1-3H3,(H,40,43)(H,35,36,39)/b11-8+/t23-,24+
InChIKeyAQEJOYTVPDGMEW-RRSRKQOQSA-N
MW590.73 g/mol
LogP5.35
Rot. Bonds10

About (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide (PubChem CID 134146699) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide
PubChem CID134146699
Molecular FormulaC34H38N8O2
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C34H38N8O2/c1-4-44-32-17-29-28(16-30(32)40-33(43)11-8-14-41-19-23(2)38-24(3)20-41)34(36-22-35-29)39-27-12-13-31-26(15-27)18-37-42(31)21-25-9-6-5-7-10-25/h5-13,15-18,22-24,38H,4,14,19-21H2,1-3H3,(H,40,43)(H,35,36,39)/b11-8+/t23-,24+
InChIKeyAQEJOYTVPDGMEW-RRSRKQOQSA-N
XLogP5.35
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide (CID 134146699) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide?
The InChIKey is AQEJOYTVPDGMEW-RRSRKQOQSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-4-44-32-17-29-28(16-30(32)40-33(43)11-8-14-41-19-23(2)38-24(3)20-41)34(36-22-35-29)39-27-12-13-31-26(15-27)18-37-42(31)21-25-9-6-5-7-10-25/h5-13,15-18,22-24,38H,4,14,19-21H2,1-3H3,(H,40,43)(H,35,36,39)/b11-8+/t23-,24+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide has a molecular weight of 590.73 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide is sourced from PubChem (CID 134146699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).