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

C17H16BrN5O2 — CID 5328323

IUPAC4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C17H16BrN5O2/c18-11-3-1-4-12(7-11)23-17-13-9-20-15(8-14(13)21-10-22-17)19-6-2-5-16(24)25/h1,3-4,7-10H,2,5-6H2,(H,19,20)(H,24,25)(H,21,22,23)
InChIKeyAORLUMDMFWSHLT-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.81
Rot. Bonds7

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

4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid (PubChem CID 5328323) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid
PubChem CID5328323
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C17H16BrN5O2/c18-11-3-1-4-12(7-11)23-17-13-9-20-15(8-14(13)21-10-22-17)19-6-2-5-16(24)25/h1,3-4,7-10H,2,5-6H2,(H,19,20)(H,24,25)(H,21,22,23)
InChIKeyAORLUMDMFWSHLT-UHFFFAOYSA-N
XLogP3.81
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.81
H-Bond Donors ≤ 53
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-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid (CID 5328323) is 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid is O=C(O)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid?
The InChIKey is AORLUMDMFWSHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c18-11-3-1-4-12(7-11)23-17-13-9-20-15(8-14(13)21-10-22-17)19-6-2-5-16(24)25/h1,3-4,7-10H,2,5-6H2,(H,19,20)(H,24,25)(H,21,22,23).
What are the key properties of 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid?
4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid has a molecular weight of 402.25 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]butanoic acid is sourced from PubChem (CID 5328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).