2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid

C15H14BrN5O3S — CID 5328325

IUPAC2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C15H14BrN5O3S/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(7-13(12)19-9-20-15)17-4-5-25(22,23)24/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyKFKHOLUDECOBTE-UHFFFAOYSA-N
MW424.28 g/mol
LogP2.83
Rot. Bonds6

About 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid

2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid (PubChem CID 5328325) has the molecular formula C15H14BrN5O3S and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid
PubChem CID5328325
Molecular FormulaC15H14BrN5O3S
Molecular Weight424.28 g/mol
Exact Mass423.00
IUPAC Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C15H14BrN5O3S/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(7-13(12)19-9-20-15)17-4-5-25(22,23)24/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyKFKHOLUDECOBTE-UHFFFAOYSA-N
XLogP2.83
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid (CID 5328325) is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid?
The InChIKey is KFKHOLUDECOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O3S/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(7-13(12)19-9-20-15)17-4-5-25(22,23)24/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid?
2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid has a molecular weight of 424.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 5328325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).