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2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid

C22H19N5O5 — CID 139207788

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

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyIXAPCYKVLYGBPQ-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.38
Rot. Bonds6

About 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid (PubChem CID 139207788) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid
PubChem CID139207788
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyIXAPCYKVLYGBPQ-UHFFFAOYSA-N
XLogP2.38
TPSA163.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid (CID 139207788) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid?
The InChIKey is IXAPCYKVLYGBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid?
2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid has a molecular weight of 433.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 139207788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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