6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine

C25H25F2N5O4S — CID 167612477

IUPAC6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine
SMILESC=S(=O)(Nc1cc(-c2cc(OCCOC)c3nc(N)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O4S/c1-14-18-9-15(11-21(36-8-7-34-2)23(18)31-25(28)30-14)16-10-20(24(35-3)29-13-16)32-37(4,33)22-6-5-17(26)12-19(22)27/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33)(H2,28,30,31)
InChIKeyKRIJIJJZJCPUNU-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.00
Rot. Bonds9

About 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine (PubChem CID 167612477) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine
PubChem CID167612477
Molecular FormulaC25H25F2N5O4S
Molecular Weight529.57 g/mol
Exact Mass529.16
IUPAC Name6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine
SMILESC=S(=O)(Nc1cc(-c2cc(OCCOC)c3nc(N)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O4S/c1-14-18-9-15(11-21(36-8-7-34-2)23(18)31-25(28)30-14)16-10-20(24(35-3)29-13-16)32-37(4,33)22-6-5-17(26)12-19(22)27/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33)(H2,28,30,31)
InChIKeyKRIJIJJZJCPUNU-UHFFFAOYSA-N
XLogP4.00
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine?
The IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine (CID 167612477) is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine.
What is the SMILES notation for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine?
The canonical SMILES for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine is C=S(=O)(Nc1cc(-c2cc(OCCOC)c3nc(N)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]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine?
The InChIKey is KRIJIJJZJCPUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c1-14-18-9-15(11-21(36-8-7-34-2)23(18)31-25(28)30-14)16-10-20(24(35-3)29-13-16)32-37(4,33)22-6-5-17(26)12-19(22)27/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33)(H2,28,30,31).
What are the key properties of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine?
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine has a molecular weight of 529.57 g/mol, XLogP of 4.00, 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]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine is sourced from PubChem (CID 167612477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).