(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

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 CID	162335880
Molecular Formula	C26H25F2N7O6S
Molecular Weight	601.59 g/mol
Exact Mass	601.16
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
SMILES	COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)Oc3cccc(N=O)c3F)cc2F)[nH+]c1N1CCOCC1.[OH-]
InChI	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
InChIKey	SBXXWHUYKPONEV-UHFFFAOYSA-N
XLogP	4.39
TPSA	175.17 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

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).