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

C22H19N5O4 — CID 139207782

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

2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 139207782) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid
• PubChem CID: 139207782
• Molecular Formula: C22H19N5O4
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.14
• IUPAC Name: 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid
• SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c2c(=O)[nH]1
• InChI: InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)
• InChIKey: NCEMLZMBZDJVMM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 153.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid (CID 139207782) is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid?

The InChIKey is NCEMLZMBZDJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31).

What are the key properties of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid?

2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139207782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).