(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide

About (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123347769) has the molecular formula C24H25F4N5O3S and a molecular weight of 539.56 g/mol. Its IUPAC name is (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name	(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID	123347769
Molecular Formula	C24H25F4N5O3S
Molecular Weight	539.56 g/mol
Exact Mass	539.16
IUPAC Name	(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
SMILES	C=S(C)(=O)Nc1cc(C2CC2)c2c(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)(F)F)ncnc2c1
InChI	InChI=1S/C24H25F4N5O3S/c1-13(23(34)29-11-24(26,27)28)36-20-8-15(25)6-7-18(20)32-22-21-17(14-4-5-14)9-16(33-37(2,3)35)10-19(21)30-12-31-22/h6-10,12-14H,2,4-5,11H2,1,3H3,(H,29,34)(H,33,35)(H,30,31,32)/t13-,37?/m1/s1
InChIKey	IWURELQBRFDJHI-CYMNOLSMSA-N
XLogP	4.51
TPSA	105.24 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide (CID 123347769) is (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide is C=S(C)(=O)Nc1cc(C2CC2)c2c(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)(F)F)ncnc2c1.

What is the InChIKey of (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is IWURELQBRFDJHI-CYMNOLSMSA-N. The full InChI is InChI=1S/C24H25F4N5O3S/c1-13(23(34)29-11-24(26,27)28)36-20-8-15(25)6-7-18(20)32-22-21-17(14-4-5-14)9-16(33-37(2,3)35)10-19(21)30-12-31-22/h6-10,12-14H,2,4-5,11H2,1,3H3,(H,29,34)(H,33,35)(H,30,31,32)/t13-,37?/m1/s1.

What are the key properties of (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 539.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123347769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).