(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid

C20H20FN5O6 — CID 54321758

IUPAC(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1cc2c(=O)n(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cnc2[nH]1
InChIInChI=1S/C20H20FN5O6/c21-13-7-10(5-6-26-9-23-17-12(19(26)30)8-15(22)25-17)1-2-11(13)18(29)24-14(20(31)32)3-4-16(27)28/h1-2,7-9,14,25H,3-6,22H2,(H,24,29)(H,27,28)(H,31,32)/t14-/m0/s1
InChIKeySSDRJICYADFEOP-AWEZNQCLSA-N
MW445.41 g/mol
LogP0.74
Rot. Bonds9

About (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid (PubChem CID 54321758) has the molecular formula C20H20FN5O6 and a molecular weight of 445.41 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid
PubChem CID54321758
Molecular FormulaC20H20FN5O6
Molecular Weight445.41 g/mol
Exact Mass445.14
IUPAC Name(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1cc2c(=O)n(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cnc2[nH]1
InChIInChI=1S/C20H20FN5O6/c21-13-7-10(5-6-26-9-23-17-12(19(26)30)8-15(22)25-17)1-2-11(13)18(29)24-14(20(31)32)3-4-16(27)28/h1-2,7-9,14,25H,3-6,22H2,(H,24,29)(H,27,28)(H,31,32)/t14-/m0/s1
InChIKeySSDRJICYADFEOP-AWEZNQCLSA-N
XLogP0.74
TPSA180.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid
CID 135925113
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid (CID 54321758) is (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid is Nc1cc2c(=O)n(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cnc2[nH]1.
What is the InChIKey of (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The InChIKey is SSDRJICYADFEOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN5O6/c21-13-7-10(5-6-26-9-23-17-12(19(26)30)8-15(22)25-17)1-2-11(13)18(29)24-14(20(31)32)3-4-16(27)28/h1-2,7-9,14,25H,3-6,22H2,(H,24,29)(H,27,28)(H,31,32)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid has a molecular weight of 445.41 g/mol, XLogP of 0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 54321758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).