[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid

C31H34BN5O5 — CID 142365760

IUPAC[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid
SMILESO=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NOCc1ccc(B(O)O)cc1
InChIInChI=1S/C31H34BN5O5/c38-29(36-42-23-24-16-18-26(19-17-24)32(40)41)15-9-1-2-10-20-33-30(39)25-21-34-31(35-22-25)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,21-22,40-41H,1-2,9-10,15,20,23H2,(H,33,39)(H,36,38)
InChIKeyFPBCDEZNVAGDRB-UHFFFAOYSA-N
MW567.46 g/mol
LogP3.55
Rot. Bonds15

About [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid

[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid (PubChem CID 142365760) has the molecular formula C31H34BN5O5 and a molecular weight of 567.46 g/mol. Its IUPAC name is [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid
PubChem CID142365760
Molecular FormulaC31H34BN5O5
Molecular Weight567.46 g/mol
Exact Mass567.27
IUPAC Name[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid
SMILESO=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NOCc1ccc(B(O)O)cc1
InChIInChI=1S/C31H34BN5O5/c38-29(36-42-23-24-16-18-26(19-17-24)32(40)41)15-9-1-2-10-20-33-30(39)25-21-34-31(35-22-25)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,21-22,40-41H,1-2,9-10,15,20,23H2,(H,33,39)(H,36,38)
InChIKeyFPBCDEZNVAGDRB-UHFFFAOYSA-N
XLogP3.55
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.46
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid (CID 142365760) is [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid is O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NOCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid?
The InChIKey is FPBCDEZNVAGDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BN5O5/c38-29(36-42-23-24-16-18-26(19-17-24)32(40)41)15-9-1-2-10-20-33-30(39)25-21-34-31(35-22-25)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,21-22,40-41H,1-2,9-10,15,20,23H2,(H,33,39)(H,36,38).
What are the key properties of [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid?
[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid has a molecular weight of 567.46 g/mol, XLogP of 3.55, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 142365760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).