CID 166528187

C21H26B3N7O3 — CID 166528187

IUPAC—
SMILESCC1(O)CCC1.CC1CCOC1.[B]C([B])([B])n1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(=O)[nH]1
InChIInChI=1S/C11H6B3N7O.2C5H10O/c12-11(13,14)21-4-7(9(22)20-21)18-10-16-3-5-1-6(2-15)17-8(5)19-10;1-5-2-3-6-4-5;1-5(6)3-2-4-5/h1,3-4H,(H,20,22)(H2,16,17,18,19);5H,2-4H2,1H3;6H,2-4H2,1H3
InChIKeyXECFBOFJAORJJE-UHFFFAOYSA-N
MW456.92 g/mol
LogP1.10
Rot. Bonds3

About CID 166528187

CID 166528187 (PubChem CID 166528187) has the molecular formula C21H26B3N7O3 and a molecular weight of 456.92 g/mol.

Molecular Properties

Compound NameCID 166528187
PubChem CID166528187
Molecular FormulaC21H26B3N7O3
Molecular Weight456.92 g/mol
Exact Mass457.24
IUPAC Name—
SMILESCC1(O)CCC1.CC1CCOC1.[B]C([B])([B])n1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(=O)[nH]1
InChIInChI=1S/C11H6B3N7O.2C5H10O/c12-11(13,14)21-4-7(9(22)20-21)18-10-16-3-5-1-6(2-15)17-8(5)19-10;1-5-2-3-6-4-5;1-5(6)3-2-4-5/h1,3-4H,(H,20,22)(H2,16,17,18,19);5H,2-4H2,1H3;6H,2-4H2,1H3
InChIKeyXECFBOFJAORJJE-UHFFFAOYSA-N
XLogP1.10
TPSA144.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane
CID 166528092
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528178
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 155210476
2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528072
2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
CID 175313493
CID 174093131
CID 174093131
N-[5-cyano-4-(oxolan-3-ylmethyl)-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 158042117
2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 167821719
6-[(1-methylpyrazol-4-yl)amino]-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 164564729
CID 163256129
CID 163256129
2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 175544028
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(methylamino)-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170698152

Frequently Asked Questions

What is the IUPAC name of CID 166528187?
The IUPAC name of CID 166528187 (CID 166528187) is not available.
What is the SMILES notation for CID 166528187?
The canonical SMILES for CID 166528187 is CC1(O)CCC1.CC1CCOC1.[B]C([B])([B])n1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(=O)[nH]1.
What is the InChIKey of CID 166528187?
The InChIKey is XECFBOFJAORJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6B3N7O.2C5H10O/c12-11(13,14)21-4-7(9(22)20-21)18-10-16-3-5-1-6(2-15)17-8(5)19-10;1-5-2-3-6-4-5;1-5(6)3-2-4-5/h1,3-4H,(H,20,22)(H2,16,17,18,19);5H,2-4H2,1H3;6H,2-4H2,1H3.
What are the key properties of CID 166528187?
CID 166528187 has a molecular weight of 456.92 g/mol, XLogP of 1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166528187 is sourced from PubChem (CID 166528187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).