N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide

C27H26ClFN6O2S — CID 176692992

About N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide

N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide (PubChem CID 176692992) has the molecular formula C27H26ClFN6O2S and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide
• PubChem CID: 176692992
• Molecular Formula: C27H26ClFN6O2S
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide
• SMILES: CC(=O)NSc1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12
• InChI: InChI=1S/C27H26ClFN6O2S/c1-14-9-20(15(2)30-22-7-8-23(28)31-25(22)38-33-16(3)36)24-21(10-14)26(37)34(4)27(32-24)35-12-17-5-6-19(29)11-18(17)13-35/h5-11,15,30H,12-13H2,1-4H3,(H,33,36)
• InChIKey: IJIOPUXULWYJSJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide?

The IUPAC name of N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide (CID 176692992) is N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide.

What is the SMILES notation for N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide?

The canonical SMILES for N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide is CC(=O)NSc1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12.

What is the InChIKey of N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide?

The InChIKey is IJIOPUXULWYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2S/c1-14-9-20(15(2)30-22-7-8-23(28)31-25(22)38-33-16(3)36)24-21(10-14)26(37)34(4)27(32-24)35-12-17-5-6-19(29)11-18(17)13-35/h5-11,15,30H,12-13H2,1-4H3,(H,33,36).

What are the key properties of N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide?

N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 553.06 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 176692992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).