N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide

C32H36ClFN6O3 — CID 123454587

About N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide (PubChem CID 123454587) has the molecular formula C32H36ClFN6O3 and a molecular weight of 607.13 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide
• PubChem CID: 123454587
• Molecular Formula: C32H36ClFN6O3
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide
• SMILES: CN1C[C@@H]2C(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=CCN3CC4CCC3CO4)[C@@H]2C1
• InChI: InChI=1S/C32H36ClFN6O3/c1-39-15-24-22(25(24)16-39)8-10-42-30-13-28-23(32(36-18-35-28)37-19-4-7-27(34)26(33)11-19)12-29(30)38-31(41)3-2-9-40-14-21-6-5-20(40)17-43-21/h2-4,7,11-13,18,20-22,24-25H,5-6,8-10,14-17H2,1H3,(H,38,41)(H,35,36,37)/t20?,21?,22?,24-,25+
• InChIKey: UJKJHUBMTKSUOK-GGXATKIMSA-N
• XLogP: 5.10
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide (CID 123454587) is N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide is CN1C[C@@H]2C(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=CCN3CC4CCC3CO4)[C@@H]2C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide?

The InChIKey is UJKJHUBMTKSUOK-GGXATKIMSA-N. The full InChI is InChI=1S/C32H36ClFN6O3/c1-39-15-24-22(25(24)16-39)8-10-42-30-13-28-23(32(36-18-35-28)37-19-4-7-27(34)26(33)11-19)12-29(30)38-31(41)3-2-9-40-14-21-6-5-20(40)17-43-21/h2-4,7,11-13,18,20-22,24-25H,5-6,8-10,14-17H2,1H3,(H,38,41)(H,35,36,37)/t20?,21?,22?,24-,25+.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide has a molecular weight of 607.13 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)but-2-enamide is sourced from PubChem (CID 123454587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).