CID 89340305

C15H15BClN5O2 — CID 89340305

IUPAC—
SMILES[B]c1c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc(C)c(OC)c1C
InChIInChI=1S/C15H15BClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyJSSNESLQJQUIOC-UHFFFAOYSA-N
MW343.58 g/mol
LogP0.82
Rot. Bonds3

About CID 89340305

CID 89340305 (PubChem CID 89340305) has the molecular formula C15H15BClN5O2 and a molecular weight of 343.58 g/mol.

Molecular Properties

Compound NameCID 89340305
PubChem CID89340305
Molecular FormulaC15H15BClN5O2
Molecular Weight343.58 g/mol
Exact Mass343.10
IUPAC Name—
SMILES[B]c1c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc(C)c(OC)c1C
InChIInChI=1S/C15H15BClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyJSSNESLQJQUIOC-UHFFFAOYSA-N
XLogP0.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.58
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
CID 59002335
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 89359958
2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
CID 71173184
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylpurin-8-one
CID 24784386
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine
CID 143429732
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
CID 87864242
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine;ethane
CID 143429731
2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
CID 87864338

Frequently Asked Questions

What is the IUPAC name of CID 89340305?
The IUPAC name of CID 89340305 (CID 89340305) is not available.
What is the SMILES notation for CID 89340305?
The canonical SMILES for CID 89340305 is [B]c1c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc(C)c(OC)c1C.
What is the InChIKey of CID 89340305?
The InChIKey is JSSNESLQJQUIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BClN5O2/c1-6-4-8(9(16)7(2)11(6)24-3)5-22-13-10(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21).
What are the key properties of CID 89340305?
CID 89340305 has a molecular weight of 343.58 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89340305 is sourced from PubChem (CID 89340305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).