N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide

C33H36ClFN6O5 — CID 70027886

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide (PubChem CID 70027886) has the molecular formula C33H36ClFN6O5 and a molecular weight of 651.14 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide
• PubChem CID: 70027886
• Molecular Formula: C33H36ClFN6O5
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide
• SMILES: CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)C1CCN(C(=O)[C@@H]2CCC(=O)O2)CC1
• InChI: InChI=1S/C33H36ClFN6O5/c1-40(22-10-13-41(14-11-22)33(44)28-8-9-31(43)46-28)12-2-3-30(42)39-27-16-23-26(17-29(27)45-18-20-4-5-20)36-19-37-32(23)38-21-6-7-25(35)24(34)15-21/h2-3,6-7,15-17,19-20,22,28H,4-5,8-14,18H2,1H3,(H,39,42)(H,36,37,38)/t28-/m0/s1
• InChIKey: UOXMZWGMSMQKGG-NDEPHWFRSA-N
• XLogP: 5.08
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide (CID 70027886) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide is CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)C1CCN(C(=O)[C@@H]2CCC(=O)O2)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide?

The InChIKey is UOXMZWGMSMQKGG-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36ClFN6O5/c1-40(22-10-13-41(14-11-22)33(44)28-8-9-31(43)46-28)12-2-3-30(42)39-27-16-23-26(17-29(27)45-18-20-4-5-20)36-19-37-32(23)38-21-6-7-25(35)24(34)15-21/h2-3,6-7,15-17,19-20,22,28H,4-5,8-14,18H2,1H3,(H,39,42)(H,36,37,38)/t28-/m0/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide has a molecular weight of 651.14 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide is sourced from PubChem (CID 70027886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).