N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide

C27H29BrClFN6O3 — CID 69100131

About N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide

N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide (PubChem CID 69100131) has the molecular formula C27H29BrClFN6O3 and a molecular weight of 619.92 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide
• PubChem CID: 69100131
• Molecular Formula: C27H29BrClFN6O3
• Molecular Weight: 619.92 g/mol
• Exact Mass: 618.12
• IUPAC Name: N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCN(C(=O)CC)C1CCCNC1
• InChI: InChI=1S/C27H29BrClFN6O3/c1-3-23(37)34-21-12-17-20(32-15-33-27(17)35-19-8-7-18(28)25(29)26(19)30)13-22(21)39-11-10-36(24(38)4-2)16-6-5-9-31-14-16/h3,7-8,12-13,15-16,31H,1,4-6,9-11,14H2,2H3,(H,34,37)(H,32,33,35)
• InChIKey: SSKAOWKIMYIOEA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.92
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide?

The IUPAC name of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide (CID 69100131) is N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide.

What is the SMILES notation for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide?

The canonical SMILES for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCN(C(=O)CC)C1CCCNC1.

What is the InChIKey of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide?

The InChIKey is SSKAOWKIMYIOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClFN6O3/c1-3-23(37)34-21-12-17-20(32-15-33-27(17)35-19-8-7-18(28)25(29)26(19)30)13-22(21)39-11-10-36(24(38)4-2)16-6-5-9-31-14-16/h3,7-8,12-13,15-16,31H,1,4-6,9-11,14H2,2H3,(H,34,37)(H,32,33,35).

What are the key properties of N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide?

N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide has a molecular weight of 619.92 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide is sourced from PubChem (CID 69100131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).