CID 178009175

C19H15B2ClN6O6 — CID 178009175

IUPAC—
SMILES[B]C([B])(O)n1cnc(COc2c(OC(O)(O)O)cc(-c3cccc(Cl)c3)c3ncnc(N)c23)n1
InChIInChI=1S/C19H15B2ClN6O6/c20-18(21,29)28-8-26-13(27-28)6-33-16-12(34-19(30,31)32)5-11(9-2-1-3-10(22)4-9)15-14(16)17(23)25-7-24-15/h1-5,7-8,29-32H,6H2,(H2,23,24,25)
InChIKeyQIBICMCELNXLMQ-UHFFFAOYSA-N
MW480.44 g/mol
LogP-0.43
Rot. Bonds7

About CID 178009175

CID 178009175 (PubChem CID 178009175) has the molecular formula C19H15B2ClN6O6 and a molecular weight of 480.44 g/mol.

Molecular Properties

Compound NameCID 178009175
PubChem CID178009175
Molecular FormulaC19H15B2ClN6O6
Molecular Weight480.44 g/mol
Exact Mass480.09
IUPAC Name—
SMILES[B]C([B])(O)n1cnc(COc2c(OC(O)(O)O)cc(-c3cccc(Cl)c3)c3ncnc(N)c23)n1
InChIInChI=1S/C19H15B2ClN6O6/c20-18(21,29)28-8-26-13(27-28)6-33-16-12(34-19(30,31)32)5-11(9-2-1-3-10(22)4-9)15-14(16)17(23)25-7-24-15/h1-5,7-8,29-32H,6H2,(H2,23,24,25)
InChIKeyQIBICMCELNXLMQ-UHFFFAOYSA-N
XLogP-0.43
TPSA181.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-(3-chlorophenyl)-5-[(1,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-amine
CID 178009294
5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792935
5-(3-chlorophenyl)-8-fluoroquinazolin-4-amine;prop-1-ene
CID 142278551
8-(5-chloro-4-methyl-3-pyridinyl)-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]quinazolin-4-amine
CID 178009496
8-(3-chlorophenyl)-5-[(1S)-1-(2-methyltetrazol-5-yl)ethoxy]pyrido[3,4-d]pyrimidin-4-amine
CID 178009446
5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
CID 53275759
5-(3-chlorophenyl)-3-methylimidazol-4-amine
CID 53275817
4-amino-6-phenylquinazolin-8-ol
CID 134265466
8-(2,3-dichlorophenyl)-7-fluoro-5-(pyrimidin-2-ylmethoxy)quinazolin-4-amine
CID 178009676
4-(3-chlorophenyl)pyridin-3-amine
CID 82396448
5-(3-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinoline-2,4-diamine
CID 69172538
5-[(1S,2R)-2-aminocyclopropyl]-3-(3-chlorophenyl)pyridin-2-amine
CID 66980472

Frequently Asked Questions

What is the IUPAC name of CID 178009175?
The IUPAC name of CID 178009175 (CID 178009175) is not available.
What is the SMILES notation for CID 178009175?
The canonical SMILES for CID 178009175 is [B]C([B])(O)n1cnc(COc2c(OC(O)(O)O)cc(-c3cccc(Cl)c3)c3ncnc(N)c23)n1.
What is the InChIKey of CID 178009175?
The InChIKey is QIBICMCELNXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15B2ClN6O6/c20-18(21,29)28-8-26-13(27-28)6-33-16-12(34-19(30,31)32)5-11(9-2-1-3-10(22)4-9)15-14(16)17(23)25-7-24-15/h1-5,7-8,29-32H,6H2,(H2,23,24,25).
What are the key properties of CID 178009175?
CID 178009175 has a molecular weight of 480.44 g/mol, XLogP of -0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178009175 is sourced from PubChem (CID 178009175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).