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OE7

C21H16ClN5O4 — CID 139207781

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-chlorobenzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyOBHYLCXTIVOOGV-UHFFFAOYSA-N
MW437.84 g/mol
LogP3.03
Rot. Bonds5

About OE7

OE7 (PubChem CID 139207781) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound NameOE7
PubChem CID139207781
Molecular FormulaC21H16ClN5O4
Molecular Weight437.84 g/mol
Exact Mass437.09
IUPAC Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-chlorobenzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyOBHYLCXTIVOOGV-UHFFFAOYSA-N
XLogP3.03
TPSA153.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of OE7?
The IUPAC name of OE7 (CID 139207781) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for OE7?
The canonical SMILES for OE7 is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of OE7?
The InChIKey is OBHYLCXTIVOOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29).
What are the key properties of OE7?
OE7 has a molecular weight of 437.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for OE7 is sourced from PubChem (CID 139207781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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