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

C21H17N5O4 — CID 139207784

IUPAC2-[[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)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyNQGAZNWSUPTLIO-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.37
Rot. Bonds5

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

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (PubChem CID 139207784) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
PubChem CID139207784
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name2-[[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)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKeyNQGAZNWSUPTLIO-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 2-[[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-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
[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-methoxybenzoic acid
CID 139207788
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

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]benzoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid (CID 139207784) is 2-[[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 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[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)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is NQGAZNWSUPTLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(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 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid?
2-[[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 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 139207784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).