6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine

C24H19F2N5OS — CID 144500779

IUPAC6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=N/C=C\SCNc1nc(-c2cccnc2)nc2c(OC)cc(-c3ccc(F)cc3F)cc12
InChIInChI=1S/C24H19F2N5OS/c1-27-8-9-33-14-29-24-19-10-16(18-6-5-17(25)12-20(18)26)11-21(32-2)22(19)30-23(31-24)15-4-3-7-28-13-15/h3-13H,1,14H2,2H3,(H,29,30,31)/b9-8-
InChIKeyQPQFXJLZCRYCKA-HJWRWDBZSA-N
MW463.51 g/mol
LogP5.92
Rot. Bonds8

About 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine

6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 144500779) has the molecular formula C24H19F2N5OS and a molecular weight of 463.51 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID144500779
Molecular FormulaC24H19F2N5OS
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=N/C=C\SCNc1nc(-c2cccnc2)nc2c(OC)cc(-c3ccc(F)cc3F)cc12
InChIInChI=1S/C24H19F2N5OS/c1-27-8-9-33-14-29-24-19-10-16(18-6-5-17(25)12-20(18)26)11-21(32-2)22(19)30-23(31-24)15-4-3-7-28-13-15/h3-13H,1,14H2,2H3,(H,29,30,31)/b9-8-
InChIKeyQPQFXJLZCRYCKA-HJWRWDBZSA-N
XLogP5.92
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-(2,4-difluorophenyl)-N-ethyl-2-pyridin-3-ylquinazolin-4-amine
CID 71274702
N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 144501327
N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 144500931
1-[6-(2,5-difluorophenyl)-8-methoxy-2-pyridin-3-ylquinazolin-4-yl]piperidin-3-one
CID 161458664
1-[6-(3-fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazolin-4-yl]piperidin-3-one
CID 158321070
4-[2-(2,4-difluorophenyl)-6-methoxyphenyl]-2-pyridin-3-ylpyridine
CID 90920318
2-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 9024030
6-(2-fluorophenyl)-8-methoxy-N-methyl-2-pyrimidin-4-ylquinazolin-4-amine
CID 71180800
2-[(8-methoxy-6-methyl-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
CID 144501322
6-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 71180587
(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
CID 135127958
7-fluoro-6-(3-fluorophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 71151562

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine (CID 144500779) is 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine is C=N/C=C\SCNc1nc(-c2cccnc2)nc2c(OC)cc(-c3ccc(F)cc3F)cc12.
What is the InChIKey of 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is QPQFXJLZCRYCKA-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H19F2N5OS/c1-27-8-9-33-14-29-24-19-10-16(18-6-5-17(25)12-20(18)26)11-21(32-2)22(19)30-23(31-24)15-4-3-7-28-13-15/h3-13H,1,14H2,2H3,(H,29,30,31)/b9-8-.
What are the key properties of 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 463.51 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 144500779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).