5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide

C23H27FN6O2S — CID 170981533

About 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide

5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 170981533) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
• PubChem CID: 170981533
• Molecular Formula: C23H27FN6O2S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.19
• IUPAC Name: 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
• SMILES: CCn1c(=O)[nH]c2cc(CN3CCN(c4cnc(C(=O)NC)c(F)c4)C(C)C3)ccc2c1=S
• InChI: InChI=1S/C23H27FN6O2S/c1-4-29-22(33)17-6-5-15(9-19(17)27-23(29)32)13-28-7-8-30(14(2)12-28)16-10-18(24)20(26-11-16)21(31)25-3/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,25,31)(H,27,32)
• InChIKey: FRNLQRXWSRTPNI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 86.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide (CID 170981533) is 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN(c4cnc(C(=O)NC)c(F)c4)C(C)C3)ccc2c1=S.

What is the InChIKey of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide?

The InChIKey is FRNLQRXWSRTPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-4-29-22(33)17-6-5-15(9-19(17)27-23(29)32)13-28-7-8-30(14(2)12-28)16-10-18(24)20(26-11-16)21(31)25-3/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,25,31)(H,27,32).

What are the key properties of 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide?

5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).