4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid

C22H27N5O4 — CID 70183943

IUPAC4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid
SMILESCCCCCCCC(=O)NC1N=C2N=CC(CNc3ccc(C(=O)O)cc3)=C2C(=O)N1
InChIInChI=1S/C22H27N5O4/c1-2-3-4-5-6-7-17(28)25-22-26-19-18(20(29)27-22)15(13-24-19)12-23-16-10-8-14(9-11-16)21(30)31/h8-11,13,22-23H,2-7,12H2,1H3,(H,25,28)(H,27,29)(H,30,31)
InChIKeyDNUXXYQFSFSNCU-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.47
Rot. Bonds11

About 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid

4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid (PubChem CID 70183943) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid
PubChem CID70183943
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid
SMILESCCCCCCCC(=O)NC1N=C2N=CC(CNc3ccc(C(=O)O)cc3)=C2C(=O)N1
InChIInChI=1S/C22H27N5O4/c1-2-3-4-5-6-7-17(28)25-22-26-19-18(20(29)27-22)15(13-24-19)12-23-16-10-8-14(9-11-16)21(30)31/h8-11,13,22-23H,2-7,12H2,1H3,(H,25,28)(H,27,29)(H,30,31)
InChIKeyDNUXXYQFSFSNCU-UHFFFAOYSA-N
XLogP2.47
TPSA132.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.47
H-Bond Donors ≤ 54
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 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid (CID 70183943) is 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid is CCCCCCCC(=O)NC1N=C2N=CC(CNc3ccc(C(=O)O)cc3)=C2C(=O)N1.
What is the InChIKey of 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid?
The InChIKey is DNUXXYQFSFSNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-3-4-5-6-7-17(28)25-22-26-19-18(20(29)27-22)15(13-24-19)12-23-16-10-8-14(9-11-16)21(30)31/h8-11,13,22-23H,2-7,12H2,1H3,(H,25,28)(H,27,29)(H,30,31).
What are the key properties of 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid?
4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid is sourced from PubChem (CID 70183943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).