2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

C27H23F2N7O4S — CID 122625472

IUPAC2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C#Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C27H23F2N7O4S/c1-16-14-22(34-33-16)30-25-24(39-2)26(35-10-12-40-13-11-35)32-27(31-25)41-21-9-7-17(15-19(21)28)6-8-18-4-3-5-20(23(18)29)36(37)38/h3-5,7,9,14-15H,10-13H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyLQFOQTUPHHFETA-UHFFFAOYSA-N
MW579.59 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122625472) has the molecular formula C27H23F2N7O4S and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122625472
Molecular FormulaC27H23F2N7O4S
Molecular Weight579.59 g/mol
Exact Mass579.15
IUPAC Name2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C#Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C27H23F2N7O4S/c1-16-14-22(34-33-16)30-25-24(39-2)26(35-10-12-40-13-11-35)32-27(31-25)41-21-9-7-17(15-19(21)28)6-8-18-4-3-5-20(23(18)29)36(37)38/h3-5,7,9,14-15H,10-13H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyLQFOQTUPHHFETA-UHFFFAOYSA-N
XLogP4.83
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122625472) is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C#Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is LQFOQTUPHHFETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4S/c1-16-14-22(34-33-16)30-25-24(39-2)26(35-10-12-40-13-11-35)32-27(31-25)41-21-9-7-17(15-19(21)28)6-8-18-4-3-5-20(23(18)29)36(37)38/h3-5,7,9,14-15H,10-13H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 579.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethynyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122625472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).