CID 68957814

C26H33BN7O4 — CID 68957814

IUPAC—
SMILESCC(C)NC(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1.CC(C)NC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C16H18N6O.C10H13NO.BH2O2/c1-9(2)19-15(23)11-6-4-5-10(7-11)13-12-8-18-16(17)20-14(12)22(3)21-13;1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h4-9H,1-3H3,(H,19,23)(H2,17,18,20);3-8H,1-2H3,(H,11,12);2-3H
InChIKeyZVWOTKRPYVROOA-UHFFFAOYSA-N
MW518.41 g/mol
LogP2.08
Rot. Bonds5

About CID 68957814

CID 68957814 (PubChem CID 68957814) has the molecular formula C26H33BN7O4 and a molecular weight of 518.41 g/mol.

Molecular Properties

Compound NameCID 68957814
PubChem CID68957814
Molecular FormulaC26H33BN7O4
Molecular Weight518.41 g/mol
Exact Mass518.27
IUPAC Name—
SMILESCC(C)NC(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1.CC(C)NC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C16H18N6O.C10H13NO.BH2O2/c1-9(2)19-15(23)11-6-4-5-10(7-11)13-12-8-18-16(17)20-14(12)22(3)21-13;1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h4-9H,1-3H3,(H,19,23)(H2,17,18,20);3-8H,1-2H3,(H,11,12);2-3H
InChIKeyZVWOTKRPYVROOA-UHFFFAOYSA-N
XLogP2.08
TPSA168.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
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N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
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3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68891193
3-[3-(dimethylamino)pyrazin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
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3-(6-amino-4-methyl-3-pyridinyl)-N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 68957814?
The IUPAC name of CID 68957814 (CID 68957814) is not available.
What is the SMILES notation for CID 68957814?
The canonical SMILES for CID 68957814 is CC(C)NC(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1.CC(C)NC(=O)c1ccccc1.O[B]O.
What is the InChIKey of CID 68957814?
The InChIKey is ZVWOTKRPYVROOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O.C10H13NO.BH2O2/c1-9(2)19-15(23)11-6-4-5-10(7-11)13-12-8-18-16(17)20-14(12)22(3)21-13;1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h4-9H,1-3H3,(H,19,23)(H2,17,18,20);3-8H,1-2H3,(H,11,12);2-3H.
What are the key properties of CID 68957814?
CID 68957814 has a molecular weight of 518.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68957814 is sourced from PubChem (CID 68957814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).