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

C22H19N5O4 — CID 155520888

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C22H19N5O4/c1-27(16-5-3-2-4-15(16)21(30)31)20(29)13-8-6-12(7-9-13)10-14-11-24-18-17(14)19(28)26-22(23)25-18/h2-9,11H,10H2,1H3,(H,30,31)(H4,23,24,25,26,28)
InChIKeyPVBGMRZWGXVLEL-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.40
Rot. Bonds5

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

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid (PubChem CID 155520888) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid
PubChem CID155520888
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C22H19N5O4/c1-27(16-5-3-2-4-15(16)21(30)31)20(29)13-8-6-12(7-9-13)10-14-11-24-18-17(14)19(28)26-22(23)25-18/h2-9,11H,10H2,1H3,(H,30,31)(H4,23,24,25,26,28)
InChIKeyPVBGMRZWGXVLEL-UHFFFAOYSA-N
XLogP2.40
TPSA145.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]-methylamino]benzoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid (CID 155520888) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid is CN(C(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid?
The InChIKey is PVBGMRZWGXVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-27(16-5-3-2-4-15(16)21(30)31)20(29)13-8-6-12(7-9-13)10-14-11-24-18-17(14)19(28)26-22(23)25-18/h2-9,11H,10H2,1H3,(H,30,31)(H4,23,24,25,26,28).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid?
2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]-methylamino]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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]-methylamino]benzoic acid is sourced from PubChem (CID 155520888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).