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

C22H24FN5O6 — CID 155549935

IUPAC(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
InChIKeyBDXBDXZHMOFNOY-INIZCTEOSA-N
MW473.46 g/mol
LogP1.59
Rot. Bonds11

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

(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid (PubChem CID 155549935) has the molecular formula C22H24FN5O6 and a molecular weight of 473.46 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid
PubChem CID155549935
Molecular FormulaC22H24FN5O6
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1
InChIKeyBDXBDXZHMOFNOY-INIZCTEOSA-N
XLogP1.59
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid (CID 155549935) is (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid?
The InChIKey is BDXBDXZHMOFNOY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN5O6/c23-15-9-11(5-6-13(15)19(31)26-16(21(33)34)7-8-17(29)30)3-1-2-4-12-10-14-18(25-12)27-22(24)28-20(14)32/h5-6,9-10,16H,1-4,7-8H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid has a molecular weight of 473.46 g/mol, XLogP of 1.59, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 155549935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).