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

C28H28ClFN6O2S — CID 176692106

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]propanamide

N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]propanamide (PubChem CID 176692106) has the molecular formula C28H28ClFN6O2S and a molecular weight of 567.09 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]propanamide.

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]propanamide
• PubChem CID: 176692106
• Molecular Formula: C28H28ClFN6O2S
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.17
• 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]propanamide
• SMILES: CCC(=O)NSc1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12
• InChI: InChI=1S/C28H28ClFN6O2S/c1-5-24(37)34-39-26-22(8-9-23(29)32-26)31-16(3)20-10-15(2)11-21-25(20)33-28(35(4)27(21)38)36-13-17-6-7-19(30)12-18(17)14-36/h6-12,16,31H,5,13-14H2,1-4H3,(H,34,37)
• InChIKey: DBPWJCYGJPCEDY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.66
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]propanamide?

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]propanamide (CID 176692106) 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]propanamide.

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]propanamide?

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]propanamide is CCC(=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]propanamide?

The InChIKey is DBPWJCYGJPCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2S/c1-5-24(37)34-39-26-22(8-9-23(29)32-26)31-16(3)20-10-15(2)11-21-25(20)33-28(35(4)27(21)38)36-13-17-6-7-19(30)12-18(17)14-36/h6-12,16,31H,5,13-14H2,1-4H3,(H,34,37).

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]propanamide?

N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 567.09 g/mol, XLogP of 5.66, 7 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]propanamide is sourced from PubChem (CID 176692106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).