(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H31N7O2 — CID 134138682

IUPAC(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H31N7O2/c1-4-39-28-17-25-24(16-26(28)35-29(38)11-8-14-36(2)3)30(32-20-31-25)34-23-12-13-27-22(15-23)18-33-37(27)19-21-9-6-5-7-10-21/h5-13,15-18,20H,4,14,19H2,1-3H3,(H,35,38)(H,31,32,34)/b11-8+
InChIKeyNWZQTNDYDHXMOE-DHZHZOJOSA-N
MW521.63 g/mol
LogP5.23
Rot. Bonds10

About (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134138682) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID134138682
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H31N7O2/c1-4-39-28-17-25-24(16-26(28)35-29(38)11-8-14-36(2)3)30(32-20-31-25)34-23-12-13-27-22(15-23)18-33-37(27)19-21-9-6-5-7-10-21/h5-13,15-18,20H,4,14,19H2,1-3H3,(H,35,38)(H,31,32,34)/b11-8+
InChIKeyNWZQTNDYDHXMOE-DHZHZOJOSA-N
XLogP5.23
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.23
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-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 134138682) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NWZQTNDYDHXMOE-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-4-39-28-17-25-24(16-26(28)35-29(38)11-8-14-36(2)3)30(32-20-31-25)34-23-12-13-27-22(15-23)18-33-37(27)19-21-9-6-5-7-10-21/h5-13,15-18,20H,4,14,19H2,1-3H3,(H,35,38)(H,31,32,34)/b11-8+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 521.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).