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

C21H17N5O4 — CID 155553154

IUPAC4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyDCQTYKQXUDEDCB-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.37
Rot. Bonds5

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

4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (PubChem CID 155553154) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
PubChem CID155553154
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyDCQTYKQXUDEDCB-UHFFFAOYSA-N
XLogP2.37
TPSA153.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (CID 155553154) is 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c2c(=O)[nH]1.
What is the InChIKey of 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is DCQTYKQXUDEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28).
What are the key properties of 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid has a molecular weight of 403.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 155553154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).