(2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one

C25H30FN5O3S — CID 123479589

About (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one

(2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one (PubChem CID 123479589) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one
• PubChem CID: 123479589
• Molecular Formula: C25H30FN5O3S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.21
• IUPAC Name: (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCCCC3)ncnc2c1
• InChI: InChI=1S/C25H30FN5O3S/c1-16-12-19(30-35(3,4)33)14-21-23(16)24(28-15-27-21)29-20-9-8-18(26)13-22(20)34-17(2)25(32)31-10-6-5-7-11-31/h8-9,12-15,17H,3,5-7,10-11H2,1-2,4H3,(H,30,33)(H,27,28,29)/t17-,35?/m1/s1
• InChIKey: WWURSZZYSSSOMK-HAMJCCENSA-N
• XLogP: 4.27
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one?

The IUPAC name of (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one (CID 123479589) is (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one.

What is the SMILES notation for (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one?

The canonical SMILES for (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCCCC3)ncnc2c1.

What is the InChIKey of (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one?

The InChIKey is WWURSZZYSSSOMK-HAMJCCENSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-16-12-19(30-35(3,4)33)14-21-23(16)24(28-15-27-21)29-20-9-8-18(26)13-22(20)34-17(2)25(32)31-10-6-5-7-11-31/h8-9,12-15,17H,3,5-7,10-11H2,1-2,4H3,(H,30,33)(H,27,28,29)/t17-,35?/m1/s1.

What are the key properties of (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one?

(2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one has a molecular weight of 499.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 123479589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).