5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine

C20H15F2N5S — CID 134260634

IUPAC5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NSc3cccnc3C)c2F)cnc1N
InChIInChI=1S/C20H15F2N5S/c1-12-18(3-2-8-25-12)28-27-17-7-6-16(21)15(19(17)22)5-4-13-9-14(10-23)20(24)26-11-13/h2-3,6-11,23,27H,1H3,(H2,24,26)/b23-10+
InChIKeyGOHQWHHRIMWTTD-AUEPDCJTSA-N
MW395.44 g/mol
LogP4.16
Rot. Bonds4

About 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine

5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine (PubChem CID 134260634) has the molecular formula C20H15F2N5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine.

Molecular Properties

Compound Name5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
PubChem CID134260634
Molecular FormulaC20H15F2N5S
Molecular Weight395.44 g/mol
Exact Mass395.10
IUPAC Name5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NSc3cccnc3C)c2F)cnc1N
InChIInChI=1S/C20H15F2N5S/c1-12-18(3-2-8-25-12)28-27-17-7-6-16(21)15(19(17)22)5-4-13-9-14(10-23)20(24)26-11-13/h2-3,6-11,23,27H,1H3,(H2,24,26)/b23-10+
InChIKeyGOHQWHHRIMWTTD-AUEPDCJTSA-N
XLogP4.16
TPSA87.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine?
The IUPAC name of 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine (CID 134260634) is 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine.
What is the SMILES notation for 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine?
The canonical SMILES for 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine is [H]/N=C/c1cc(C#Cc2c(F)ccc(NSc3cccnc3C)c2F)cnc1N.
What is the InChIKey of 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine?
The InChIKey is GOHQWHHRIMWTTD-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H15F2N5S/c1-12-18(3-2-8-25-12)28-27-17-7-6-16(21)15(19(17)22)5-4-13-9-14(10-23)20(24)26-11-13/h2-3,6-11,23,27H,1H3,(H2,24,26)/b23-10+.
What are the key properties of 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine?
5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine has a molecular weight of 395.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine is sourced from PubChem (CID 134260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).