(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid

C21H24N6O5 — CID 11487498

IUPAC(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2n1
InChIInChI=1S/C21H24N6O5/c22-17-14-10-13(24-18(14)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-15(20(31)32)8-9-16(28)29/h4-7,10,15H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t15-/m0/s1
InChIKeyHZPYERCTVXZZTK-HNNXBMFYSA-N
MW440.46 g/mol
LogP1.35
Rot. Bonds10

About (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 11487498) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID11487498
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2n1
InChIInChI=1S/C21H24N6O5/c22-17-14-10-13(24-18(14)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-15(20(31)32)8-9-16(28)29/h4-7,10,15H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t15-/m0/s1
InChIKeyHZPYERCTVXZZTK-HNNXBMFYSA-N
XLogP1.35
TPSA197.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
CID 15747079
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]pentanedioic acid
CID 135567033
(2S)-2-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptanoylamino]pentanedioic acid
CID 135567032
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid (CID 11487498) is (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2n1.
What is the InChIKey of (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is HZPYERCTVXZZTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O5/c22-17-14-10-13(24-18(14)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-15(20(31)32)8-9-16(28)29/h4-7,10,15H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 440.46 g/mol, XLogP of 1.35, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 11487498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).