N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

C26H25ClFN5O5S — CID 177116486

About N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (PubChem CID 177116486) has the molecular formula C26H25ClFN5O5S and a molecular weight of 574.03 g/mol. Its IUPAC name is N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
• PubChem CID: 177116486
• Molecular Formula: C26H25ClFN5O5S
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
• SMILES: CC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(OCc3ccc(F)cc3)nc12
• InChI: InChI=1S/C26H25ClFN5O5S/c1-14-11-19(15(2)29-21-9-10-22(27)30-24(21)39(36,37)32-16(3)34)23-20(12-14)25(35)33(4)26(31-23)38-13-17-5-7-18(28)8-6-17/h5-12,15,29H,13H2,1-4H3,(H,32,34)/t15-/m1/s1
• InChIKey: IMIKAGIUXKBIFD-OAHLLOKOSA-N
• XLogP: 4.01
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (CID 177116486) is N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.

What is the SMILES notation for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The canonical SMILES for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is CC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(OCc3ccc(F)cc3)nc12.

What is the InChIKey of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The InChIKey is IMIKAGIUXKBIFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25ClFN5O5S/c1-14-11-19(15(2)29-21-9-10-22(27)30-24(21)39(36,37)32-16(3)34)23-20(12-14)25(35)33(4)26(31-23)38-13-17-5-7-18(28)8-6-17/h5-12,15,29H,13H2,1-4H3,(H,32,34)/t15-/m1/s1.

What are the key properties of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide has a molecular weight of 574.03 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 177116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).