6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine

C27H27F2N5O4S — CID 167551038

About 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine (PubChem CID 167551038) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine
• PubChem CID: 167551038
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine
• SMILES: C=S(=O)(Nc1cc(-c2cc(O[C@H]3CCOC3)c3nc(NC)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F
• InChI: InChI=1S/C27H27F2N5O4S/c1-15-20-9-16(11-23(38-19-7-8-37-14-19)25(20)33-27(30-2)32-15)17-10-22(26(36-3)31-13-17)34-39(4,35)24-6-5-18(28)12-21(24)29/h5-6,9-13,19H,4,7-8,14H2,1-3H3,(H,34,35)(H,30,32,33)/t19-,39?/m0/s1
• InChIKey: KHYALOPEJCTHSW-UGMFIPNESA-N
• XLogP: 4.60
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine?

The IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine (CID 167551038) is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine.

What is the SMILES notation for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine?

The canonical SMILES for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine is C=S(=O)(Nc1cc(-c2cc(O[C@H]3CCOC3)c3nc(NC)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F.

What is the InChIKey of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine?

The InChIKey is KHYALOPEJCTHSW-UGMFIPNESA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-15-20-9-16(11-23(38-19-7-8-37-14-19)25(20)33-27(30-2)32-15)17-10-22(26(36-3)31-13-17)34-39(4,35)24-6-5-18(28)12-21(24)29/h5-6,9-13,19H,4,7-8,14H2,1-3H3,(H,34,35)(H,30,32,33)/t19-,39?/m0/s1.

What are the key properties of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine?

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine has a molecular weight of 555.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine is sourced from PubChem (CID 167551038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).