(2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol

C24H28F4N6O3S — CID 134269410

About (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol

(2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol (PubChem CID 134269410) has the molecular formula C24H28F4N6O3S and a molecular weight of 556.59 g/mol. Its IUPAC name is (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol
• PubChem CID: 134269410
• Molecular Formula: C24H28F4N6O3S
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.19
• IUPAC Name: (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol
• SMILES: Cc1cc(N=S2(=O)CC[C@H](N)C2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(O)NCC(F)(F)F)c12
• InChI: InChI=1S/C24H28F4N6O3S/c1-13-7-17(34-38(36)6-5-16(29)10-38)9-19-21(13)22(32-12-31-19)33-18-4-3-15(25)8-20(18)37-14(2)23(35)30-11-24(26,27)28/h3-4,7-9,12,14,16,23,30,35H,5-6,10-11,29H2,1-2H3,(H,31,32,33)/t14-,16+,23?,38?/m1/s1
• InChIKey: OZCXLHZUTDXGAC-XSVKVODBSA-N
• XLogP: 3.89
• TPSA: 134.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol?

The IUPAC name of (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol (CID 134269410) is (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol.

What is the SMILES notation for (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol?

The canonical SMILES for (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol is Cc1cc(N=S2(=O)CC[C@H](N)C2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(O)NCC(F)(F)F)c12.

What is the InChIKey of (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol?

The InChIKey is OZCXLHZUTDXGAC-XSVKVODBSA-N. The full InChI is InChI=1S/C24H28F4N6O3S/c1-13-7-17(34-38(36)6-5-16(29)10-38)9-19-21(13)22(32-12-31-19)33-18-4-3-15(25)8-20(18)37-14(2)23(35)30-11-24(26,27)28/h3-4,7-9,12,14,16,23,30,35H,5-6,10-11,29H2,1-2H3,(H,31,32,33)/t14-,16+,23?,38?/m1/s1.

What are the key properties of (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol?

(2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol has a molecular weight of 556.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol is sourced from PubChem (CID 134269410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).