CID 89085118

C13H14BN3OS — CID 89085118

IUPAC—
SMILES[B]c1cc2c(C)nc(SC)nc2n(C2CCC2)c1=O
InChIInChI=1S/C13H14BN3OS/c1-7-9-6-10(14)12(18)17(8-4-3-5-8)11(9)16-13(15-7)19-2/h6,8H,3-5H2,1-2H3
InChIKeyNPEIXQOPHYPCFM-UHFFFAOYSA-N
MW271.15 g/mol
LogP1.34
Rot. Bonds2

About CID 89085118

CID 89085118 (PubChem CID 89085118) has the molecular formula C13H14BN3OS and a molecular weight of 271.15 g/mol.

Molecular Properties

Compound NameCID 89085118
PubChem CID89085118
Molecular FormulaC13H14BN3OS
Molecular Weight271.15 g/mol
Exact Mass271.10
IUPAC Name—
SMILES[B]c1cc2c(C)nc(SC)nc2n(C2CCC2)c1=O
InChIInChI=1S/C13H14BN3OS/c1-7-9-6-10(14)12(18)17(8-4-3-5-8)11(9)16-13(15-7)19-2/h6,8H,3-5H2,1-2H3
InChIKeyNPEIXQOPHYPCFM-UHFFFAOYSA-N
XLogP1.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89085130
CID 89085130
CID 90048869
CID 90048869
CID 88936750
CID 88936750
2-amino-6-bromo-8-cyclobutyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 67240606
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
2-amino-6-bromo-8-cyclopropyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 71131657
7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 58299552
8-cyclopentyl-6-[(4-methyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 58664273
(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177
2-amino-8-cyclopentyl-6-(2-methoxypyrimidin-5-yl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59259015
8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11483180
2-amino-8-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70304240

Frequently Asked Questions

What is the IUPAC name of CID 89085118?
The IUPAC name of CID 89085118 (CID 89085118) is not available.
What is the SMILES notation for CID 89085118?
The canonical SMILES for CID 89085118 is [B]c1cc2c(C)nc(SC)nc2n(C2CCC2)c1=O.
What is the InChIKey of CID 89085118?
The InChIKey is NPEIXQOPHYPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BN3OS/c1-7-9-6-10(14)12(18)17(8-4-3-5-8)11(9)16-13(15-7)19-2/h6,8H,3-5H2,1-2H3.
What are the key properties of CID 89085118?
CID 89085118 has a molecular weight of 271.15 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085118 is sourced from PubChem (CID 89085118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).