CID 89055697

C23H28BN7O — CID 89055697

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)NC4CCCC4)CC3)nc12
InChIInChI=1S/C23H28BN7O/c24-19-15-27-31-21(26-14-16-4-3-9-25-13-16)12-20(29-22(19)31)17-7-10-30(11-8-17)23(32)28-18-5-1-2-6-18/h3-4,9,12-13,15,17-18,26H,1-2,5-8,10-11,14H2,(H,28,32)
InChIKeyKVMAQFFXDRGAAG-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.36
Rot. Bonds5

About CID 89055697

CID 89055697 (PubChem CID 89055697) has the molecular formula C23H28BN7O and a molecular weight of 429.34 g/mol.

Molecular Properties

Compound NameCID 89055697
PubChem CID89055697
Molecular FormulaC23H28BN7O
Molecular Weight429.34 g/mol
Exact Mass429.24
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)NC4CCCC4)CC3)nc12
InChIInChI=1S/C23H28BN7O/c24-19-15-27-31-21(26-14-16-4-3-9-25-13-16)12-20(29-22(19)31)17-7-10-30(11-8-17)23(32)28-18-5-1-2-6-18/h3-4,9,12-13,15,17-18,26H,1-2,5-8,10-11,14H2,(H,28,32)
InChIKeyKVMAQFFXDRGAAG-UHFFFAOYSA-N
XLogP2.36
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
CID 89055298
CID 89055298
CID 89298180
CID 89298180
CID 89023533
CID 89023533
CID 88986559
CID 88986559
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
CID 88986711
CID 88986711
CID 89055919
CID 89055919
CID 89056038
CID 89056038
CID 89055425
CID 89055425
CID 89365660
CID 89365660
CID 89056123
CID 89056123

Frequently Asked Questions

What is the IUPAC name of CID 89055697?
The IUPAC name of CID 89055697 (CID 89055697) is not available.
What is the SMILES notation for CID 89055697?
The canonical SMILES for CID 89055697 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)NC4CCCC4)CC3)nc12.
What is the InChIKey of CID 89055697?
The InChIKey is KVMAQFFXDRGAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN7O/c24-19-15-27-31-21(26-14-16-4-3-9-25-13-16)12-20(29-22(19)31)17-7-10-30(11-8-17)23(32)28-18-5-1-2-6-18/h3-4,9,12-13,15,17-18,26H,1-2,5-8,10-11,14H2,(H,28,32).
What are the key properties of CID 89055697?
CID 89055697 has a molecular weight of 429.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055697 is sourced from PubChem (CID 89055697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).