N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C23H20FN5O3S — CID 59424567

IUPACN-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOCn1ccc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c21
InChIInChI=1S/C23H20FN5O3S/c1-31-14-29-10-9-18-21(29)22(26-13-25-18)32-19-8-7-16(12-17(19)24)27-23(33)28-20(30)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,27,28,30,33)
InChIKeyJGGZVBLUOSWUQT-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.02
Rot. Bonds7

About N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 59424567) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID59424567
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC NameN-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOCn1ccc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c21
InChIInChI=1S/C23H20FN5O3S/c1-31-14-29-10-9-18-21(29)22(26-13-25-18)32-19-8-7-16(12-17(19)24)27-23(33)28-20(30)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,27,28,30,33)
InChIKeyJGGZVBLUOSWUQT-UHFFFAOYSA-N
XLogP4.02
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
CID 143455164
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
CID 87542173
3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline
CID 59424634
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11684236
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11553844
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 59424567) is N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is COCn1ccc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c21.
What is the InChIKey of N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is JGGZVBLUOSWUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-31-14-29-10-9-18-21(29)22(26-13-25-18)32-19-8-7-16(12-17(19)24)27-23(33)28-20(30)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,27,28,30,33).
What are the key properties of N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 465.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 59424567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).