6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile

C23H21BN8O — CID 142467802

IUPAC6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCB(C#N)C2
InChIInChI=1S/C23H21BN8O/c25-11-24-6-5-14-7-13(1-2-16(14)9-24)10-29-22-19(21(27)30-12-31-22)20(26)15-3-4-18-17(8-15)32-23(28)33-18/h1-4,7-8,12,26H,5-6,9-10H2,(H2,28,32)(H3,27,29,30,31)/b26-20+
InChIKeyIQMBIWOSEXIEMD-LHLOQNFPSA-N
MW436.29 g/mol
LogP3.01
Rot. Bonds5

About 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile

6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile (PubChem CID 142467802) has the molecular formula C23H21BN8O and a molecular weight of 436.29 g/mol. Its IUPAC name is 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile.

Molecular Properties

Compound Name6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
PubChem CID142467802
Molecular FormulaC23H21BN8O
Molecular Weight436.29 g/mol
Exact Mass436.19
IUPAC Name6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCB(C#N)C2
InChIInChI=1S/C23H21BN8O/c25-11-24-6-5-14-7-13(1-2-16(14)9-24)10-29-22-19(21(27)30-12-31-22)20(26)15-3-4-18-17(8-15)32-23(28)33-18/h1-4,7-8,12,26H,5-6,9-10H2,(H2,28,32)(H3,27,29,30,31)/b26-20+
InChIKeyIQMBIWOSEXIEMD-LHLOQNFPSA-N
XLogP3.01
TPSA163.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile with MolForge

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Related Compounds

5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 170107372
[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
CID 147541937
1-[[6-amino-5-(6-cyclopropyloxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130100
1-[[6-amino-5-(6-ethoxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130159
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The IUPAC name of 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile (CID 142467802) is 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile.
What is the SMILES notation for 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The canonical SMILES for 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCB(C#N)C2.
What is the InChIKey of 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The InChIKey is IQMBIWOSEXIEMD-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H21BN8O/c25-11-24-6-5-14-7-13(1-2-16(14)9-24)10-29-22-19(21(27)30-12-31-22)20(26)15-3-4-18-17(8-15)32-23(28)33-18/h1-4,7-8,12,26H,5-6,9-10H2,(H2,28,32)(H3,27,29,30,31)/b26-20+.
What are the key properties of 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile has a molecular weight of 436.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile is sourced from PubChem (CID 142467802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).