CID 89055606

C28H25BClN5O2S — CID 89055606

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4cccc5ccccc45)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H25BClN5O2S/c29-23-17-32-35-27(15-25(33-28(23)35)22-11-3-4-12-24(22)30)31-16-19-7-6-14-34(18-19)38(36,37)26-13-5-9-20-8-1-2-10-21(20)26/h1-5,8-13,15,17,19,31H,6-7,14,16,18H2
InChIKeyJDQVYGWTCFEHFY-UHFFFAOYSA-N
MW541.87 g/mol
LogP4.51
Rot. Bonds6

About CID 89055606

CID 89055606 (PubChem CID 89055606) has the molecular formula C28H25BClN5O2S and a molecular weight of 541.87 g/mol.

Molecular Properties

Compound NameCID 89055606
PubChem CID89055606
Molecular FormulaC28H25BClN5O2S
Molecular Weight541.87 g/mol
Exact Mass541.15
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4cccc5ccccc45)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H25BClN5O2S/c29-23-17-32-35-27(15-25(33-28(23)35)22-11-3-4-12-24(22)30)31-16-19-7-6-14-34(18-19)38(36,37)26-13-5-9-20-8-1-2-10-21(20)26/h1-5,8-13,15,17,19,31H,6-7,14,16,18H2
InChIKeyJDQVYGWTCFEHFY-UHFFFAOYSA-N
XLogP4.51
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89055607
CID 89055607
CID 89055902
CID 89055902
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066666
5-(2-chlorophenyl)-3-methyl-N-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213619
5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
CID 89056111
CID 89056111
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656

Frequently Asked Questions

What is the IUPAC name of CID 89055606?
The IUPAC name of CID 89055606 (CID 89055606) is not available.
What is the SMILES notation for CID 89055606?
The canonical SMILES for CID 89055606 is [B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4cccc5ccccc45)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055606?
The InChIKey is JDQVYGWTCFEHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BClN5O2S/c29-23-17-32-35-27(15-25(33-28(23)35)22-11-3-4-12-24(22)30)31-16-19-7-6-14-34(18-19)38(36,37)26-13-5-9-20-8-1-2-10-21(20)26/h1-5,8-13,15,17,19,31H,6-7,14,16,18H2.
What are the key properties of CID 89055606?
CID 89055606 has a molecular weight of 541.87 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055606 is sourced from PubChem (CID 89055606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).