3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide

C24H25ClF2N6O5 — CID 167256716

About 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide

3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide (PubChem CID 167256716) has the molecular formula C24H25ClF2N6O5 and a molecular weight of 550.95 g/mol. Its IUPAC name is 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide
• PubChem CID: 167256716
• Molecular Formula: C24H25ClF2N6O5
• Molecular Weight: 550.95 g/mol
• Exact Mass: 550.15
• IUPAC Name: 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide
• SMILES: CNC(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
• InChI: InChI=1S/C24H25ClF2N6O5/c1-28-16(35)5-6-29-24-30-20-12(21(31-24)32-7-9-33(10-8-32)22(36)23(37)38)11-13(25)17(19(20)27)18-14(26)3-2-4-15(18)34/h2-4,11,23,34,37-38H,5-10H2,1H3,(H,28,35)(H,29,30,31)
• InChIKey: VRYYKYOKAPITST-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 151.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.95
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide?

The IUPAC name of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide (CID 167256716) is 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide.

What is the SMILES notation for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide?

The canonical SMILES for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide is CNC(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.

What is the InChIKey of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide?

The InChIKey is VRYYKYOKAPITST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O5/c1-28-16(35)5-6-29-24-30-20-12(21(31-24)32-7-9-33(10-8-32)22(36)23(37)38)11-13(25)17(19(20)27)18-14(26)3-2-4-15(18)34/h2-4,11,23,34,37-38H,5-10H2,1H3,(H,28,35)(H,29,30,31).

What are the key properties of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide?

3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide has a molecular weight of 550.95 g/mol, XLogP of 1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide is sourced from PubChem (CID 167256716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).