CID 89318427

C15H14BN5 — CID 89318427

IUPAC—
SMILES[B]c1cnc(N)c(NC(C)c2ccc3ncccc3c2)n1
InChIInChI=1S/C15H14BN5/c1-9(20-15-14(17)19-8-13(16)21-15)10-4-5-12-11(7-10)3-2-6-18-12/h2-9H,1H3,(H2,17,19)(H,20,21)
InChIKeyXPQBJYKLWFVOHU-UHFFFAOYSA-N
MW275.12 g/mol
LogP1.57
Rot. Bonds3

About CID 89318427

CID 89318427 (PubChem CID 89318427) has the molecular formula C15H14BN5 and a molecular weight of 275.12 g/mol.

Molecular Properties

Compound NameCID 89318427
PubChem CID89318427
Molecular FormulaC15H14BN5
Molecular Weight275.12 g/mol
Exact Mass275.13
IUPAC Name—
SMILES[B]c1cnc(N)c(NC(C)c2ccc3ncccc3c2)n1
InChIInChI=1S/C15H14BN5/c1-9(20-15-14(17)19-8-13(16)21-15)10-4-5-12-11(7-10)3-2-6-18-12/h2-9H,1H3,(H2,17,19)(H,20,21)
InChIKeyXPQBJYKLWFVOHU-UHFFFAOYSA-N
XLogP1.57
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-amino-6-(1-quinolin-6-ylethylamino)pyrazin-2-yl]phenyl]methyl-methylphosphinic acid
CID 175621692
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
N-[1-(3,4-difluorophenyl)ethyl]quinolin-6-amine
CID 62634409
2-quinolin-6-ylpropan-1-amine
CID 79002101
[(2-methyl-1,3-thiazol-5-yl)-quinolin-6-ylmethyl]hydrazine
CID 114031832
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
N-[1-(3-chloro-4-fluorophenyl)ethyl]quinolin-6-amine
CID 62636651
6-(1-nitrosoethyl)quinoline
CID 54028651
(6-methyl-3-pyridinyl)-quinolin-6-ylmethanamine
CID 63155973
(4-tert-butylphenyl)-quinolin-6-ylmethanamine
CID 82106268
2,2-difluoro-1-quinolin-6-ylethanamine
CID 80604993

Frequently Asked Questions

What is the IUPAC name of CID 89318427?
The IUPAC name of CID 89318427 (CID 89318427) is not available.
What is the SMILES notation for CID 89318427?
The canonical SMILES for CID 89318427 is [B]c1cnc(N)c(NC(C)c2ccc3ncccc3c2)n1.
What is the InChIKey of CID 89318427?
The InChIKey is XPQBJYKLWFVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN5/c1-9(20-15-14(17)19-8-13(16)21-15)10-4-5-12-11(7-10)3-2-6-18-12/h2-9H,1H3,(H2,17,19)(H,20,21).
What are the key properties of CID 89318427?
CID 89318427 has a molecular weight of 275.12 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89318427 is sourced from PubChem (CID 89318427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).