CID 88986559

C26H25BN6O2 — CID 88986559

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)nc12
InChIInChI=1S/C26H25BN6O2/c27-22-17-30-33-24(29-16-19-4-2-10-28-15-19)14-23(31-26(22)33)20-8-11-32(12-9-20)25(35)7-6-18-3-1-5-21(34)13-18/h1-7,10,13-15,17,20,29,34H,8-9,11-12,16H2/b7-6+
InChIKeyUJJZIXJHQFXOTA-VOTSOKGWSA-N
MW464.34 g/mol
LogP2.66
Rot. Bonds6

About CID 88986559

CID 88986559 (PubChem CID 88986559) has the molecular formula C26H25BN6O2 and a molecular weight of 464.34 g/mol.

Molecular Properties

Compound NameCID 88986559
PubChem CID88986559
Molecular FormulaC26H25BN6O2
Molecular Weight464.34 g/mol
Exact Mass464.21
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)nc12
InChIInChI=1S/C26H25BN6O2/c27-22-17-30-33-24(29-16-19-4-2-10-28-15-19)14-23(31-26(22)33)20-8-11-32(12-9-20)25(35)7-6-18-3-1-5-21(34)13-18/h1-7,10,13-15,17,20,29,34H,8-9,11-12,16H2/b7-6+
InChIKeyUJJZIXJHQFXOTA-VOTSOKGWSA-N
XLogP2.66
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 89055298
CID 89055298
CID 89055697
CID 89055697
CID 89023533
CID 89023533
CID 88986734
CID 88986734
CID 89333689
CID 89333689
CID 89055919
CID 89055919
CID 89056038
CID 89056038
CID 89055425
CID 89055425
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
CID 89298180
CID 89298180
CID 88986711
CID 88986711
CID 89333667
CID 89333667

Frequently Asked Questions

What is the IUPAC name of CID 88986559?
The IUPAC name of CID 88986559 (CID 88986559) is not available.
What is the SMILES notation for CID 88986559?
The canonical SMILES for CID 88986559 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)nc12.
What is the InChIKey of CID 88986559?
The InChIKey is UJJZIXJHQFXOTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H25BN6O2/c27-22-17-30-33-24(29-16-19-4-2-10-28-15-19)14-23(31-26(22)33)20-8-11-32(12-9-20)25(35)7-6-18-3-1-5-21(34)13-18/h1-7,10,13-15,17,20,29,34H,8-9,11-12,16H2/b7-6+.
What are the key properties of CID 88986559?
CID 88986559 has a molecular weight of 464.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986559 is sourced from PubChem (CID 88986559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).