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

C22H20FN5O3S — CID 91041582

IUPAC5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)cn(C)c23)ccc1F
InChIInChI=1S/C22H20FN5O3S/c1-12-7-13(3-5-15(12)23)8-25-21(29)19-20-18(26-11-27-19)16(10-28(20)2)24-9-14-4-6-17(32-14)22(30)31/h3-7,10-11,24H,8-9H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyWFTLMLHUMBWCFT-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.72
Rot. Bonds7

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

5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 91041582) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID91041582
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)cn(C)c23)ccc1F
InChIInChI=1S/C22H20FN5O3S/c1-12-7-13(3-5-15(12)23)8-25-21(29)19-20-18(26-11-27-19)16(10-28(20)2)24-9-14-4-6-17(32-14)22(30)31/h3-7,10-11,24H,8-9H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyWFTLMLHUMBWCFT-UHFFFAOYSA-N
XLogP3.72
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (CID 91041582) is 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is Cc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)cn(C)c23)ccc1F.
What is the InChIKey of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is WFTLMLHUMBWCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-12-7-13(3-5-15(12)23)8-25-21(29)19-20-18(26-11-27-19)16(10-28(20)2)24-9-14-4-6-17(32-14)22(30)31/h3-7,10-11,24H,8-9H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).