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

C21H17N5O4 — CID 155534048

IUPAC3-[[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)Nc4cccc(C(=O)O)c4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)8-11-4-6-12(7-5-11)18(27)24-15-3-1-2-13(9-15)20(29)30/h1-7,9-10H,8H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyJNRSKWXVEYVQFX-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.37
Rot. Bonds5

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

3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (PubChem CID 155534048) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
PubChem CID155534048
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name3-[[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)Nc4cccc(C(=O)O)c4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)8-11-4-6-12(7-5-11)18(27)24-15-3-1-2-13(9-15)20(29)30/h1-7,9-10H,8H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyJNRSKWXVEYVQFX-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

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

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Related Compounds

Pemetrexed
CID 135410875
Pemetrexed, (R)-
CID 135565230
2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-D)pyrimidin-5-YL)-ethyl)-benzoylamino)-3-methyl-butyric acid
CID 135488889
N-{4-[(2-Amino-4-Hydroxy-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)methyl]benzoyl}-L-Glutamic Acid
CID 135427303
2-[[4-[2-(2-Amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135469568
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
CID 139207783
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid
CID 139207787
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid
CID 139207789
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid
CID 139207790
3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
CID 139207792
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid
CID 139207791
N-[4-(3-(2-amino-4-hydroxypyrrolo[2,3-d]pyrimidin-5-yl)prop-1-yl}benzoyl]-L-glutamic acid
CID 135545810

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (CID 155534048) is 3-[[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 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[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)Nc4cccc(C(=O)O)c4)cc3)c2c(=O)[nH]1.
What is the InChIKey of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is JNRSKWXVEYVQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)8-11-4-6-12(7-5-11)18(27)24-15-3-1-2-13(9-15)20(29)30/h1-7,9-10H,8H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28).
What are the key properties of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
3-[[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 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 155534048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).