tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate

C31H37ClFN5O5 — CID 68656862

About tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate

tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate (PubChem CID 68656862) has the molecular formula C31H37ClFN5O5 and a molecular weight of 614.12 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate
• PubChem CID: 68656862
• Molecular Formula: C31H37ClFN5O5
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.25
• IUPAC Name: tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate
• SMILES: C[C@H](O)CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37ClFN5O5/c1-19(39)15-38(16-29(41)43-31(2,3)4)11-5-6-28(40)37-26-13-22-25(14-27(26)42-17-20-7-8-20)34-18-35-30(22)36-21-9-10-24(33)23(32)12-21/h5-6,9-10,12-14,18-20,39H,7-8,11,15-17H2,1-4H3,(H,37,40)(H,34,35,36)/t19-/m0/s1
• InChIKey: MEWTYONCJQUDLD-IBGZPJMESA-N
• XLogP: 5.47
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate (CID 68656862) is tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate is C[C@H](O)CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate?

The InChIKey is MEWTYONCJQUDLD-IBGZPJMESA-N. The full InChI is InChI=1S/C31H37ClFN5O5/c1-19(39)15-38(16-29(41)43-31(2,3)4)11-5-6-28(40)37-26-13-22-25(14-27(26)42-17-20-7-8-20)34-18-35-30(22)36-21-9-10-24(33)23(32)12-21/h5-6,9-10,12-14,18-20,39H,7-8,11,15-17H2,1-4H3,(H,37,40)(H,34,35,36)/t19-/m0/s1.

What are the key properties of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate?

tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate has a molecular weight of 614.12 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate is sourced from PubChem (CID 68656862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).