N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine

C24H19F2N5OS — CID 144501327

About N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine

N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 144501327) has the molecular formula C24H19F2N5OS and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
• PubChem CID: 144501327
• Molecular Formula: C24H19F2N5OS
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.13
• IUPAC Name: N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
• SMILES: C=N/C(=C\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)c1cc(F)ccc1F
• InChI: InChI=1S/C24H19F2N5OS/c1-27-22(18-10-16(25)5-7-20(18)26)13-33-14-29-24-19-11-17(32-2)6-8-21(19)30-23(31-24)15-4-3-9-28-12-15/h3-13H,1,14H2,2H3,(H,29,30,31)/b22-13-
• InChIKey: RGNXKXMKWWOWPY-XKZIYDEJSA-N
• XLogP: 5.78
• TPSA: 72.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine?

The IUPAC name of N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine (CID 144501327) is N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine.

What is the SMILES notation for N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine?

The canonical SMILES for N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine is C=N/C(=C\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)c1cc(F)ccc1F.

What is the InChIKey of N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine?

The InChIKey is RGNXKXMKWWOWPY-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19F2N5OS/c1-27-22(18-10-16(25)5-7-20(18)26)13-33-14-29-24-19-11-17(32-2)6-8-21(19)30-23(31-24)15-4-3-9-28-12-15/h3-13H,1,14H2,2H3,(H,29,30,31)/b22-13-.

What are the key properties of N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine?

N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 463.51 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 144501327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).