2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

C20H21N5O6 — CID 136955165

IUPAC2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC2=NC=C(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2C(=O)N1
InChIInChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13,15H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,22,24,25,29)
InChIKeyMSSJVBDQLOBSRB-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.02
Rot. Bonds9

About 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 136955165) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID136955165
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC2=NC=C(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2C(=O)N1
InChIInChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13,15H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,22,24,25,29)
InChIKeyMSSJVBDQLOBSRB-UHFFFAOYSA-N
XLogP0.02
TPSA183.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
CID 136744459
2-[[4-[2-(2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 146160285
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
CID 67828467
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
D-Pemetrexed Hydrate
CID 137190285
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 136955165) is 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is NC1=NC2=NC=C(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2C(=O)N1.
What is the InChIKey of 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is MSSJVBDQLOBSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13,15H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,22,24,25,29).
What are the key properties of 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 427.42 g/mol, XLogP of 0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136955165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).