CID 159175682

C26H29BClN12O2 — CID 159175682

IUPAC—
SMILESNc1cncc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1cncc(Cl)n1.O[B]Oc1cnc(N2CC3CC3C2)nc1
InChIInChI=1S/C13H14N6.C9H11BN3O2.C4H4ClN3/c14-12-5-15-4-11(18-12)10-2-16-13(17-3-10)19-6-8-1-9(8)7-19;14-10-15-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;5-3-1-7-2-4(6)8-3/h2-5,8-9H,1,6-7H2,(H2,14,18);2-3,6-7,14H,1,4-5H2;1-2H,(H2,6,8)
InChIKeyPWQZNRGWLMHIOF-UHFFFAOYSA-N
MW587.87 g/mol
LogP1.52
Rot. Bonds5

About CID 159175682

CID 159175682 (PubChem CID 159175682) has the molecular formula C26H29BClN12O2 and a molecular weight of 587.87 g/mol.

Molecular Properties

Compound NameCID 159175682
PubChem CID159175682
Molecular FormulaC26H29BClN12O2
Molecular Weight587.87 g/mol
Exact Mass587.23
IUPAC Name—
SMILESNc1cncc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1cncc(Cl)n1.O[B]Oc1cnc(N2CC3CC3C2)nc1
InChIInChI=1S/C13H14N6.C9H11BN3O2.C4H4ClN3/c14-12-5-15-4-11(18-12)10-2-16-13(17-3-10)19-6-8-1-9(8)7-19;14-10-15-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;5-3-1-7-2-4(6)8-3/h2-5,8-9H,1,6-7H2,(H2,14,18);2-3,6-7,14H,1,4-5H2;1-2H,(H2,6,8)
InChIKeyPWQZNRGWLMHIOF-UHFFFAOYSA-N
XLogP1.52
TPSA191.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 CID 159175682?
The IUPAC name of CID 159175682 (CID 159175682) is not available.
What is the SMILES notation for CID 159175682?
The canonical SMILES for CID 159175682 is Nc1cncc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1cncc(Cl)n1.O[B]Oc1cnc(N2CC3CC3C2)nc1.
What is the InChIKey of CID 159175682?
The InChIKey is PWQZNRGWLMHIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6.C9H11BN3O2.C4H4ClN3/c14-12-5-15-4-11(18-12)10-2-16-13(17-3-10)19-6-8-1-9(8)7-19;14-10-15-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;5-3-1-7-2-4(6)8-3/h2-5,8-9H,1,6-7H2,(H2,14,18);2-3,6-7,14H,1,4-5H2;1-2H,(H2,6,8).
What are the key properties of CID 159175682?
CID 159175682 has a molecular weight of 587.87 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159175682 is sourced from PubChem (CID 159175682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).