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(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide

C26H25F2N7O6S — CID 162335880

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)[nH+]c1N1CCOCC1.[OH-]
InChIInChI=1S/C26H23F2N7O5S.H2O/c1-14-12-20(33-32-14)29-23-22(38-2)24(35-8-10-39-11-9-35)31-26(30-23)41-19-7-6-15(13-16(19)27)25(36)40-18-5-3-4-17(34-37)21(18)28;/h3-7,12-13H,8-11H2,1-2H3,(H2,29,30,31,32,33);1H2
InChIKeySBXXWHUYKPONEV-UHFFFAOYSA-N
MW601.59 g/mol
LogP4.39
Rot. Bonds9

About (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide

(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide (PubChem CID 162335880) has the molecular formula C26H25F2N7O6S and a molecular weight of 601.59 g/mol. Its IUPAC name is (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide.

Molecular Properties

Compound Name(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide
PubChem CID162335880
Molecular FormulaC26H25F2N7O6S
Molecular Weight601.59 g/mol
Exact Mass601.16
IUPAC Name(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)[nH+]c1N1CCOCC1.[OH-]
InChIInChI=1S/C26H23F2N7O5S.H2O/c1-14-12-20(33-32-14)29-23-22(38-2)24(35-8-10-39-11-9-35)31-26(30-23)41-19-7-6-15(13-16(19)27)25(36)40-18-5-3-4-17(34-37)21(18)28;/h3-7,12-13H,8-11H2,1-2H3,(H2,29,30,31,32,33);1H2
InChIKeySBXXWHUYKPONEV-UHFFFAOYSA-N
XLogP4.39
TPSA175.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide?
The IUPAC name of (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide (CID 162335880) is (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide.
What is the SMILES notation for (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide?
The canonical SMILES for (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)[nH+]c1N1CCOCC1.[OH-].
What is the InChIKey of (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide?
The InChIKey is SBXXWHUYKPONEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O5S.H2O/c1-14-12-20(33-32-14)29-23-22(38-2)24(35-8-10-39-11-9-35)31-26(30-23)41-19-7-6-15(13-16(19)27)25(36)40-18-5-3-4-17(34-37)21(18)28;/h3-7,12-13H,8-11H2,1-2H3,(H2,29,30,31,32,33);1H2.
What are the key properties of (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide?
(2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide has a molecular weight of 601.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-nitrosophenyl) 3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-1-ium-2-yl]sulfanylbenzoate hydroxide is sourced from PubChem (CID 162335880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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