5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid

C21H17ClFN5O3S — CID 90719723

IUPAC5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCn1cc(NCc2ccc(C(=O)O)s2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C21H17ClFN5O3S/c1-28-9-15(24-8-12-3-5-16(32-12)21(30)31)17-19(28)18(27-10-26-17)20(29)25-7-11-2-4-14(23)13(22)6-11/h2-6,9-10,24H,7-8H2,1H3,(H,25,29)(H,30,31)
InChIKeyMUECYQPEAYJJMK-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.06
Rot. Bonds7

About 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90719723) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID90719723
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCn1cc(NCc2ccc(C(=O)O)s2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C21H17ClFN5O3S/c1-28-9-15(24-8-12-3-5-16(32-12)21(30)31)17-19(28)18(27-10-26-17)20(29)25-7-11-2-4-14(23)13(22)6-11/h2-6,9-10,24H,7-8H2,1H3,(H,25,29)(H,30,31)
InChIKeyMUECYQPEAYJJMK-UHFFFAOYSA-N
XLogP4.06
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

US12011444, Example 18
CID 141525328
US12011444, Example 242
CID 156759878
5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
CID 25002246
methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate
CID 25094679
5-[2-(3-Chloro-4-fluoroanilino)-4-imidazol-1-ylpyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59354468
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
CID 59460591
5-[[[5-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59462224
7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59462687
8-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588422
4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 59801899
methyl 5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59801907
5-[[[4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59802085

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (CID 90719723) is 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is Cn1cc(NCc2ccc(C(=O)O)s2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MUECYQPEAYJJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-28-9-15(24-8-12-3-5-16(32-12)21(30)31)17-19(28)18(27-10-26-17)20(29)25-7-11-2-4-14(23)13(22)6-11/h2-6,9-10,24H,7-8H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 473.92 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90719723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).