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

C33H35N7O2 — CID 134146010

IUPAC(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C33H35N7O2/c1-2-42-31-20-28-27(19-29(31)38-32(41)12-9-17-39-15-7-4-8-16-39)33(35-23-34-28)37-26-13-14-30-25(18-26)21-36-40(30)22-24-10-5-3-6-11-24/h3,5-6,9-14,18-21,23H,2,4,7-8,15-17,22H2,1H3,(H,38,41)(H,34,35,37)/b12-9+
InChIKeyBIHYRPIDCXHQKD-FMIVXFBMSA-N
MW561.69 g/mol
LogP6.15
Rot. Bonds10

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

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 134146010) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID134146010
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C33H35N7O2/c1-2-42-31-20-28-27(19-29(31)38-32(41)12-9-17-39-15-7-4-8-16-39)33(35-23-34-28)37-26-13-14-30-25(18-26)21-36-40(30)22-24-10-5-3-6-11-24/h3,5-6,9-14,18-21,23H,2,4,7-8,15-17,22H2,1H3,(H,38,41)(H,34,35,37)/b12-9+
InChIKeyBIHYRPIDCXHQKD-FMIVXFBMSA-N
XLogP6.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-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-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 134146010) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is BIHYRPIDCXHQKD-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-2-42-31-20-28-27(19-29(31)38-32(41)12-9-17-39-15-7-4-8-16-39)33(35-23-34-28)37-26-13-14-30-25(18-26)21-36-40(30)22-24-10-5-3-6-11-24/h3,5-6,9-14,18-21,23H,2,4,7-8,15-17,22H2,1H3,(H,38,41)(H,34,35,37)/b12-9+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 561.69 g/mol, XLogP of 6.15, 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-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 134146010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).