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

C21H16FN5O4S — CID 59802085

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

IUPAC5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1
InChIInChI=1S/C21H16FN5O4S/c22-12-3-1-11(2-4-12)7-24-20(29)18-17-16(26-10-27-18)14(9-23-17)19(28)25-8-13-5-6-15(32-13)21(30)31/h1-6,9-10,23H,7-8H2,(H,24,29)(H,25,28)(H,30,31)
InChIKeyVDILQYDKWJKMHE-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.72
Rot. Bonds7

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

5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 59802085) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID59802085
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC Name5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1
InChIInChI=1S/C21H16FN5O4S/c22-12-3-1-11(2-4-12)7-24-20(29)18-17-16(26-10-27-18)14(9-23-17)19(28)25-8-13-5-6-15(32-13)21(30)31/h1-6,9-10,23H,7-8H2,(H,24,29)(H,25,28)(H,30,31)
InChIKeyVDILQYDKWJKMHE-UHFFFAOYSA-N
XLogP2.72
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 59802085) is 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc(F)cc4)ncnc23)s1.
What is the InChIKey of 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VDILQYDKWJKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-12-3-1-11(2-4-12)7-24-20(29)18-17-16(26-10-27-18)14(9-23-17)19(28)25-8-13-5-6-15(32-13)21(30)31/h1-6,9-10,23H,7-8H2,(H,24,29)(H,25,28)(H,30,31).
What are the key properties of 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59802085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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