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

C35H39N7O2 — CID 134143525

IUPAC(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C35H39N7O2/c1-4-44-33-20-30-29(19-31(33)40-34(43)14-9-17-41-24(2)10-8-11-25(41)3)35(37-23-36-30)39-28-15-16-32-27(18-28)21-38-42(32)22-26-12-6-5-7-13-26/h5-7,9,12-16,18-21,23-25H,4,8,10-11,17,22H2,1-3H3,(H,40,43)(H,36,37,39)/b14-9+/t24-,25+
InChIKeyAEBKFOMFJMJUFH-VPGRUKGMSA-N
MW589.74 g/mol
LogP6.93
Rot. Bonds10

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

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide (PubChem CID 134143525) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide
PubChem CID134143525
Molecular FormulaC35H39N7O2
Molecular Weight589.74 g/mol
Exact Mass589.32
IUPAC Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C35H39N7O2/c1-4-44-33-20-30-29(19-31(33)40-34(43)14-9-17-41-24(2)10-8-11-25(41)3)35(37-23-36-30)39-28-15-16-32-27(18-28)21-38-42(32)22-26-12-6-5-7-13-26/h5-7,9,12-16,18-21,23-25H,4,8,10-11,17,22H2,1-3H3,(H,40,43)(H,36,37,39)/b14-9+/t24-,25+
InChIKeyAEBKFOMFJMJUFH-VPGRUKGMSA-N
XLogP6.93
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.93
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-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide with MolForge

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(R)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propan-1-one
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(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
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N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
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(E)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168272889

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide (CID 134143525) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide?
The InChIKey is AEBKFOMFJMJUFH-VPGRUKGMSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-4-44-33-20-30-29(19-31(33)40-34(43)14-9-17-41-24(2)10-8-11-25(41)3)35(37-23-36-30)39-28-15-16-32-27(18-28)21-38-42(32)22-26-12-6-5-7-13-26/h5-7,9,12-16,18-21,23-25H,4,8,10-11,17,22H2,1-3H3,(H,40,43)(H,36,37,39)/b14-9+/t24-,25+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide has a molecular weight of 589.74 g/mol, XLogP of 6.93, 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-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide is sourced from PubChem (CID 134143525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).