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

C22H19N5O4 — CID 139207785

IUPAC2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyBBGUOTHUKQSSGG-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.05
Rot. Bonds6

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

2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 139207785) 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]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid
PubChem CID139207785
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]amino]methyl]benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyBBGUOTHUKQSSGG-UHFFFAOYSA-N
XLogP2.05
TPSA153.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.05
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]methyl]benzoic acid with MolForge

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Related Compounds

Pemetrexed
CID 135410875
Pemetrexed Disodium
CID 135413520
Pemetrexed, (R)-
CID 135565230
Pemetrexed(2-)
CID 135916113
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
Pemetrexed acid
CID 135405776
Pemetrexed dipotassium
CID 136266586
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

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]methyl]benzoic acid?
The IUPAC name of 2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid (CID 139207785) is 2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]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]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)NCc4ccccc4C(=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]methyl]benzoic acid?
The InChIKey is BBGUOTHUKQSSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29).
What are the key properties of 2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid?
2-[[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.05, 6 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]methyl]benzoic acid is sourced from PubChem (CID 139207785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).