CID 89055931

C25H23BClN5O2 — CID 89055931

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H23BClN5O2/c26-19-13-28-32-24(12-21(30-25(19)32)18-3-1-2-4-20(18)27)29-17-7-9-31(10-8-17)14-16-5-6-22-23(11-16)34-15-33-22/h1-6,11-13,17,29H,7-10,14-15H2
InChIKeyIKIYVZLTYZBLQQ-UHFFFAOYSA-N
MW471.76 g/mol
LogP3.65
Rot. Bonds5

About CID 89055931

CID 89055931 (PubChem CID 89055931) has the molecular formula C25H23BClN5O2 and a molecular weight of 471.76 g/mol.

Molecular Properties

Compound NameCID 89055931
PubChem CID89055931
Molecular FormulaC25H23BClN5O2
Molecular Weight471.76 g/mol
Exact Mass471.16
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H23BClN5O2/c26-19-13-28-32-24(12-21(30-25(19)32)18-3-1-2-4-20(18)27)29-17-7-9-31(10-8-17)14-16-5-6-22-23(11-16)34-15-33-22/h1-6,11-13,17,29H,7-10,14-15H2
InChIKeyIKIYVZLTYZBLQQ-UHFFFAOYSA-N
XLogP3.65
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
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CID 89056111
CID 89056111
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
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Frequently Asked Questions

What is the IUPAC name of CID 89055931?
The IUPAC name of CID 89055931 (CID 89055931) is not available.
What is the SMILES notation for CID 89055931?
The canonical SMILES for CID 89055931 is [B]c1cnn2c(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055931?
The InChIKey is IKIYVZLTYZBLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BClN5O2/c26-19-13-28-32-24(12-21(30-25(19)32)18-3-1-2-4-20(18)27)29-17-7-9-31(10-8-17)14-16-5-6-22-23(11-16)34-15-33-22/h1-6,11-13,17,29H,7-10,14-15H2.
What are the key properties of CID 89055931?
CID 89055931 has a molecular weight of 471.76 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055931 is sourced from PubChem (CID 89055931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).