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Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate

C22H18FN5O4S — CID 59801907

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

IUPACmethyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1
InChIInChI=1S/C22H18FN5O4S/c1-32-22(31)16-7-6-14(33-16)9-26-20(29)15-10-24-18-17(15)27-11-28-19(18)21(30)25-8-12-2-4-13(23)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,25,30)(H,26,29)
InChIKeyVQWBWXKBIHTWLG-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.81
Rot. Bonds7

About Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate

Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 59801907) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound NameMethyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
PubChem CID59801907
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Namemethyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1
InChIInChI=1S/C22H18FN5O4S/c1-32-22(31)16-7-6-14(33-16)9-26-20(29)15-10-24-18-17(15)27-11-28-19(18)21(30)25-8-12-2-4-13(23)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,25,30)(H,26,29)
InChIKeyVQWBWXKBIHTWLG-UHFFFAOYSA-N
XLogP2.81
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 59801907) is methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1.
What is the InChIKey of Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is VQWBWXKBIHTWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c1-32-22(31)16-7-6-14(33-16)9-26-20(29)15-10-24-18-17(15)27-11-28-19(18)21(30)25-8-12-2-4-13(23)5-3-12/h2-7,10-11,24H,8-9H2,1H3,(H,25,30)(H,26,29).
What are the key properties of Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate?
Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 59801907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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