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

C23H17F2N5S — CID 144500931

IUPACN-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=N/C(=C\SCNc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C23H17F2N5S/c1-26-21(17-9-8-16(24)11-19(17)25)13-31-14-28-23-18-6-2-3-7-20(18)29-22(30-23)15-5-4-10-27-12-15/h2-13H,1,14H2,(H,28,29,30)/b21-13-
InChIKeyGYAIZUWRYRDTBZ-BKUYFWCQSA-N
MW433.49 g/mol
LogP5.77
Rot. Bonds7

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

N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 144500931) has the molecular formula C23H17F2N5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID144500931
Molecular FormulaC23H17F2N5S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=N/C(=C\SCNc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C23H17F2N5S/c1-26-21(17-9-8-16(24)11-19(17)25)13-31-14-28-23-18-6-2-3-7-20(18)29-22(30-23)15-5-4-10-27-12-15/h2-13H,1,14H2,(H,28,29,30)/b21-13-
InChIKeyGYAIZUWRYRDTBZ-BKUYFWCQSA-N
XLogP5.77
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine with MolForge

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Related Compounds

N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 144501327
N-[2-(4-fluorophenyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 9311182
N-benzyl-7-fluoro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
CID 19392183
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 9251567
N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride
CID 90353056
6-(2,4-difluorophenyl)-N-ethyl-2-pyridin-3-ylquinazolin-4-amine
CID 71274702
N-prop-2-ynyl-2-pyridin-3-ylquinazolin-4-amine
CID 9251922
6-(2,4-difluorophenyl)-8-methoxy-N-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 144500779
N-methyl-2-pyridin-3-ylquinazolin-4-amine;propane
CID 142952952
2-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 9024030
N-(2-cyclopropylethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 133324203
N-propan-2-yl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
CID 8567435

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine (CID 144500931) is N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine is C=N/C(=C\SCNc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1F.
What is the InChIKey of N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is GYAIZUWRYRDTBZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H17F2N5S/c1-26-21(17-9-8-16(24)11-19(17)25)13-31-14-28-23-18-6-2-3-7-20(18)29-22(30-23)15-5-4-10-27-12-15/h2-13H,1,14H2,(H,28,29,30)/b21-13-.
What are the key properties of N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine?
N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 433.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-(2,4-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 144500931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).