N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide

C35H45ClFN7O4 — CID 167171875

About N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide

N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide (PubChem CID 167171875) has the molecular formula C35H45ClFN7O4 and a molecular weight of 682.24 g/mol. Its IUPAC name is N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide.

Molecular Properties

• Compound Name: N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide
• PubChem CID: 167171875
• Molecular Formula: C35H45ClFN7O4
• Molecular Weight: 682.24 g/mol
• Exact Mass: 681.32
• IUPAC Name: N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCCCCCCCCC(N)=O)CC1
• InChI: InChI=1S/C35H45ClFN7O4/c1-48-31-22-29-26(35(40-23-39-29)42-25-13-14-28(37)27(36)20-25)21-30(31)43-34(47)12-9-17-44-18-15-24(16-19-44)41-33(46)11-8-6-4-2-3-5-7-10-32(38)45/h9,12-14,20-24H,2-8,10-11,15-19H2,1H3,(H2,38,45)(H,41,46)(H,43,47)(H,39,40,42)/b12-9+
• InChIKey: GADFBOVWCMHKIN-FMIVXFBMSA-N
• XLogP: 6.25
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.24
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide?

The IUPAC name of N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide (CID 167171875) is N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide.

What is the SMILES notation for N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide?

The canonical SMILES for N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCCCCCCCCC(N)=O)CC1.

What is the InChIKey of N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide?

The InChIKey is GADFBOVWCMHKIN-FMIVXFBMSA-N. The full InChI is InChI=1S/C35H45ClFN7O4/c1-48-31-22-29-26(35(40-23-39-29)42-25-13-14-28(37)27(36)20-25)21-30(31)43-34(47)12-9-17-44-18-15-24(16-19-44)41-33(46)11-8-6-4-2-3-5-7-10-32(38)45/h9,12-14,20-24H,2-8,10-11,15-19H2,1H3,(H2,38,45)(H,41,46)(H,43,47)(H,39,40,42)/b12-9+.

What are the key properties of N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide?

N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide has a molecular weight of 682.24 g/mol, XLogP of 6.25, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide is sourced from PubChem (CID 167171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).