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

C16H14BrN5O2 — CID 5328322

IUPAC3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C16H14BrN5O2/c17-10-2-1-3-11(6-10)22-16-12-8-19-14(18-5-4-15(23)24)7-13(12)20-9-21-16/h1-3,6-9H,4-5H2,(H,18,19)(H,23,24)(H,20,21,22)
InChIKeySRQBKAXEENMWFO-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.42
Rot. Bonds6

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

3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid (PubChem CID 5328322) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid
PubChem CID5328322
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C16H14BrN5O2/c17-10-2-1-3-11(6-10)22-16-12-8-19-14(18-5-4-15(23)24)7-13(12)20-9-21-16/h1-3,6-9H,4-5H2,(H,18,19)(H,23,24)(H,20,21,22)
InChIKeySRQBKAXEENMWFO-UHFFFAOYSA-N
XLogP3.42
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid (CID 5328322) is 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid is O=C(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid?
The InChIKey is SRQBKAXEENMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c17-10-2-1-3-11(6-10)22-16-12-8-19-14(18-5-4-15(23)24)7-13(12)20-9-21-16/h1-3,6-9H,4-5H2,(H,18,19)(H,23,24)(H,20,21,22).
What are the key properties of 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid?
3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid has a molecular weight of 388.23 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]propanoic acid is sourced from PubChem (CID 5328322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).