CID 89373674

C23H22BClN6O2S — CID 89373674

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)nc12
InChIInChI=1S/C23H22BClN6O2S/c24-20-14-28-31-22(27-13-16-4-2-8-26-12-16)11-21(29-23(20)31)17-5-3-9-30(15-17)34(32,33)19-7-1-6-18(25)10-19/h1-2,4,6-8,10-12,14,17,27H,3,5,9,13,15H2
InChIKeyKEHJRIKKTALABL-UHFFFAOYSA-N
MW492.80 g/mol
LogP2.75
Rot. Bonds6

About CID 89373674

CID 89373674 (PubChem CID 89373674) has the molecular formula C23H22BClN6O2S and a molecular weight of 492.80 g/mol.

Molecular Properties

Compound NameCID 89373674
PubChem CID89373674
Molecular FormulaC23H22BClN6O2S
Molecular Weight492.80 g/mol
Exact Mass492.13
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)nc12
InChIInChI=1S/C23H22BClN6O2S/c24-20-14-28-31-22(27-13-16-4-2-8-26-12-16)11-21(29-23(20)31)17-5-3-9-30(15-17)34(32,33)19-7-1-6-18(25)10-19/h1-2,4,6-8,10-12,14,17,27H,3,5,9,13,15H2
InChIKeyKEHJRIKKTALABL-UHFFFAOYSA-N
XLogP2.75
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.80
LogP ≤ 52.75
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

CID 89298098
CID 89298098
CID 89298101
CID 89298101
CID 89230995
CID 89230995
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468
CID 89300686
CID 89300686
CID 89055425
CID 89055425
CID 89365660
CID 89365660
CID 89380013
CID 89380013
CID 89333667
CID 89333667
3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066584
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600

Frequently Asked Questions

What is the IUPAC name of CID 89373674?
The IUPAC name of CID 89373674 (CID 89373674) is not available.
What is the SMILES notation for CID 89373674?
The canonical SMILES for CID 89373674 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)nc12.
What is the InChIKey of CID 89373674?
The InChIKey is KEHJRIKKTALABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BClN6O2S/c24-20-14-28-31-22(27-13-16-4-2-8-26-12-16)11-21(29-23(20)31)17-5-3-9-30(15-17)34(32,33)19-7-1-6-18(25)10-19/h1-2,4,6-8,10-12,14,17,27H,3,5,9,13,15H2.
What are the key properties of CID 89373674?
CID 89373674 has a molecular weight of 492.80 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89373674 is sourced from PubChem (CID 89373674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).