CID 89056111

C23H27BClN5O — CID 89056111

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(C4CCOCC4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H27BClN5O/c24-19-14-27-30-22(12-21(28-23(19)30)18-5-1-2-6-20(18)25)26-13-16-4-3-9-29(15-16)17-7-10-31-11-8-17/h1-2,5-6,12,14,16-17,26H,3-4,7-11,13,15H2
InChIKeyLQYOUROZZJRVJE-UHFFFAOYSA-N
MW435.77 g/mol
LogP3.15
Rot. Bonds5

About CID 89056111

CID 89056111 (PubChem CID 89056111) has the molecular formula C23H27BClN5O and a molecular weight of 435.77 g/mol.

Molecular Properties

Compound NameCID 89056111
PubChem CID89056111
Molecular FormulaC23H27BClN5O
Molecular Weight435.77 g/mol
Exact Mass435.20
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(C4CCOCC4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H27BClN5O/c24-19-14-27-30-22(12-21(28-23(19)30)18-5-1-2-6-20(18)25)26-13-16-4-3-9-29(15-16)17-7-10-31-11-8-17/h1-2,5-6,12,14,16-17,26H,3-4,7-11,13,15H2
InChIKeyLQYOUROZZJRVJE-UHFFFAOYSA-N
XLogP3.15
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.77
LogP ≤ 53.15
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

2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
CID 89055607
CID 89055607
CID 89055606
CID 89055606
CID 89376777
CID 89376777
CID 88986761
CID 88986761
CID 89055902
CID 89055902
CID 89365510
CID 89365510
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
CID 136594029
CID 136594029
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 21066397
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622

Frequently Asked Questions

What is the IUPAC name of CID 89056111?
The IUPAC name of CID 89056111 (CID 89056111) is not available.
What is the SMILES notation for CID 89056111?
The canonical SMILES for CID 89056111 is [B]c1cnn2c(NCC3CCCN(C4CCOCC4)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89056111?
The InChIKey is LQYOUROZZJRVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BClN5O/c24-19-14-27-30-22(12-21(28-23(19)30)18-5-1-2-6-20(18)25)26-13-16-4-3-9-29(15-16)17-7-10-31-11-8-17/h1-2,5-6,12,14,16-17,26H,3-4,7-11,13,15H2.
What are the key properties of CID 89056111?
CID 89056111 has a molecular weight of 435.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056111 is sourced from PubChem (CID 89056111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).