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

C21H18FN5O3S — CID 91207943

IUPAC5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)c[nH]c23)ccc1F
InChIInChI=1S/C21H18FN5O3S/c1-11-6-12(2-4-14(11)22)7-25-20(28)19-18-17(26-10-27-19)15(9-24-18)23-8-13-3-5-16(31-13)21(29)30/h2-6,9-10,23-24H,7-8H2,1H3,(H,25,28)(H,29,30)
InChIKeyGVRGTMCAFKRUPM-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.71
Rot. Bonds7

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

5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 91207943) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID91207943
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)c[nH]c23)ccc1F
InChIInChI=1S/C21H18FN5O3S/c1-11-6-12(2-4-14(11)22)7-25-20(28)19-18-17(26-10-27-19)15(9-24-18)23-8-13-3-5-16(31-13)21(29)30/h2-6,9-10,23-24H,7-8H2,1H3,(H,25,28)(H,29,30)
InChIKeyGVRGTMCAFKRUPM-UHFFFAOYSA-N
XLogP3.71
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid (CID 91207943) is 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[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]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is Cc1cc(CNC(=O)c2ncnc3c(NCc4ccc(C(=O)O)s4)c[nH]c23)ccc1F.
What is the InChIKey of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GVRGTMCAFKRUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-11-6-12(2-4-14(11)22)7-25-20(28)19-18-17(26-10-27-19)15(9-24-18)23-8-13-3-5-16(31-13)21(29)30/h2-6,9-10,23-24H,7-8H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91207943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).