2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid

C19H17BFN5O5 — CID 122187267

IUPAC2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C19H17BFN5O5/c21-14-2-5-15(6-3-14)25-18(29)12-7-23-19(24-8-12)26(11-17(27)28)10-16-4-1-13(9-22-16)20(30)31/h1-9,30-31H,10-11H2,(H,25,29)(H,27,28)
InChIKeyBWRRPMMRHPWKEA-UHFFFAOYSA-N
MW425.19 g/mol
LogP0.03
Rot. Bonds8

About 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid

2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 122187267) has the molecular formula C19H17BFN5O5 and a molecular weight of 425.19 g/mol. Its IUPAC name is 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID122187267
Molecular FormulaC19H17BFN5O5
Molecular Weight425.19 g/mol
Exact Mass425.13
IUPAC Name2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C19H17BFN5O5/c21-14-2-5-15(6-3-14)25-18(29)12-7-23-19(24-8-12)26(11-17(27)28)10-16-4-1-13(9-22-16)20(30)31/h1-9,30-31H,10-11H2,(H,25,29)(H,27,28)
InChIKeyBWRRPMMRHPWKEA-UHFFFAOYSA-N
XLogP0.03
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid (CID 122187267) is 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid is O=C(O)CN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is BWRRPMMRHPWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BFN5O5/c21-14-2-5-15(6-3-14)25-18(29)12-7-23-19(24-8-12)26(11-17(27)28)10-16-4-1-13(9-22-16)20(30)31/h1-9,30-31H,10-11H2,(H,25,29)(H,27,28).
What are the key properties of 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid?
2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 425.19 g/mol, XLogP of 0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-borono-2-pyridinyl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 122187267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).