6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine

C29H31F2N5O4S — CID 167602832

About 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine (PubChem CID 167602832) has the molecular formula C29H31F2N5O4S and a molecular weight of 583.66 g/mol. Its IUPAC name is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
• PubChem CID: 167602832
• Molecular Formula: C29H31F2N5O4S
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.21
• IUPAC Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
• SMILES: C=S(=O)(Nc1cc(-c2cc(OC3CCOCC3)c3nc(NCC)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F
• InChI: InChI=1S/C29H31F2N5O4S/c1-5-32-29-34-17(2)22-12-18(14-25(27(22)35-29)40-21-8-10-39-11-9-21)19-13-24(28(38-3)33-16-19)36-41(4,37)26-7-6-20(30)15-23(26)31/h6-7,12-16,21H,4-5,8-11H2,1-3H3,(H,36,37)(H,32,34,35)
• InChIKey: RNIBTRVYZTYZPF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.38
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-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine?

The IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine (CID 167602832) is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine.

What is the SMILES notation for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine?

The canonical SMILES for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine is C=S(=O)(Nc1cc(-c2cc(OC3CCOCC3)c3nc(NCC)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-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine?

The InChIKey is RNIBTRVYZTYZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O4S/c1-5-32-29-34-17(2)22-12-18(14-25(27(22)35-29)40-21-8-10-39-11-9-21)19-13-24(28(38-3)33-16-19)36-41(4,37)26-7-6-20(30)15-23(26)31/h6-7,12-16,21H,4-5,8-11H2,1-3H3,(H,36,37)(H,32,34,35).

What are the key properties of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine?

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine has a molecular weight of 583.66 g/mol, XLogP of 5.38, 9 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-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine is sourced from PubChem (CID 167602832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).