CID 89056065

C25H25BClN5 — CID 89056065

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H25BClN5/c26-21-17-28-32-24(16-23(30-25(21)32)20-8-4-5-9-22(20)27)29-19-11-14-31(15-12-19)13-10-18-6-2-1-3-7-18/h1-9,16-17,19,29H,10-15H2
InChIKeyXQWNCAICQFCWRL-UHFFFAOYSA-N
MW441.78 g/mol
LogP3.96
Rot. Bonds6

About CID 89056065

CID 89056065 (PubChem CID 89056065) has the molecular formula C25H25BClN5 and a molecular weight of 441.78 g/mol.

Molecular Properties

Compound NameCID 89056065
PubChem CID89056065
Molecular FormulaC25H25BClN5
Molecular Weight441.78 g/mol
Exact Mass441.19
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H25BClN5/c26-21-17-28-32-24(16-23(30-25(21)32)20-8-4-5-9-22(20)27)29-19-11-14-31(15-12-19)13-10-18-6-2-1-3-7-18/h1-9,16-17,19,29H,10-15H2
InChIKeyXQWNCAICQFCWRL-UHFFFAOYSA-N
XLogP3.96
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 89297965
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CID 89056151
CID 89055931
CID 89055931
CID 88986692
CID 88986692
CID 88986614
CID 88986614
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066917
CID 89230947
CID 89230947
CID 89056111
CID 89056111
1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
CID 21067253
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106

Frequently Asked Questions

What is the IUPAC name of CID 89056065?
The IUPAC name of CID 89056065 (CID 89056065) is not available.
What is the SMILES notation for CID 89056065?
The canonical SMILES for CID 89056065 is [B]c1cnn2c(NC3CCN(CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89056065?
The InChIKey is XQWNCAICQFCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BClN5/c26-21-17-28-32-24(16-23(30-25(21)32)20-8-4-5-9-22(20)27)29-19-11-14-31(15-12-19)13-10-18-6-2-1-3-7-18/h1-9,16-17,19,29H,10-15H2.
What are the key properties of CID 89056065?
CID 89056065 has a molecular weight of 441.78 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056065 is sourced from PubChem (CID 89056065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).