4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide

C29H31ClFN5O2 — CID 123406999

About 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide

4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide (PubChem CID 123406999) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
• PubChem CID: 123406999
• Molecular Formula: C29H31ClFN5O2
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
• SMILES: O=C(C=CCN1CC2(CCCC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C29H31ClFN5O2/c30-22-12-20(7-8-23(22)31)34-28-21-13-25(26(38-15-19-5-6-19)14-24(21)32-18-33-28)35-27(37)4-3-11-36-16-29(17-36)9-1-2-10-29/h3-4,7-8,12-14,18-19H,1-2,5-6,9-11,15-17H2,(H,35,37)(H,32,33,34)
• InChIKey: YQXASQZZWOJJIL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The IUPAC name of 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide (CID 123406999) is 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The canonical SMILES for 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide is O=C(C=CCN1CC2(CCCC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The InChIKey is YQXASQZZWOJJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c30-22-12-20(7-8-23(22)31)34-28-21-13-25(26(38-15-19-5-6-19)14-24(21)32-18-33-28)35-27(37)4-3-11-36-16-29(17-36)9-1-2-10-29/h3-4,7-8,12-14,18-19H,1-2,5-6,9-11,15-17H2,(H,35,37)(H,32,33,34).

What are the key properties of 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 536.05 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 123406999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).