CID 89056168

C20H26BN7 — CID 89056168

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCCCN3CCCCC3)nc12
InChIInChI=1S/C20H26BN7/c21-17-15-25-28-19(24-14-16-6-4-7-22-13-16)12-18(26-20(17)28)23-8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13,15,24H,1-3,5,8-11,14H2,(H,23,26)
InChIKeyDWYUTZKXGJWKNG-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.82
Rot. Bonds8

About CID 89056168

CID 89056168 (PubChem CID 89056168) has the molecular formula C20H26BN7 and a molecular weight of 375.29 g/mol.

Molecular Properties

Compound NameCID 89056168
PubChem CID89056168
Molecular FormulaC20H26BN7
Molecular Weight375.29 g/mol
Exact Mass375.23
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCCCN3CCCCC3)nc12
InChIInChI=1S/C20H26BN7/c21-17-15-25-28-19(24-14-16-6-4-7-22-13-16)12-18(26-20(17)28)23-8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13,15,24H,1-3,5,8-11,14H2,(H,23,26)
InChIKeyDWYUTZKXGJWKNG-UHFFFAOYSA-N
XLogP1.82
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-(3-piperidin-1-ylpropyl)-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
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Frequently Asked Questions

What is the IUPAC name of CID 89056168?
The IUPAC name of CID 89056168 (CID 89056168) is not available.
What is the SMILES notation for CID 89056168?
The canonical SMILES for CID 89056168 is [B]c1cnn2c(NCc3cccnc3)cc(NCCCN3CCCCC3)nc12.
What is the InChIKey of CID 89056168?
The InChIKey is DWYUTZKXGJWKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN7/c21-17-15-25-28-19(24-14-16-6-4-7-22-13-16)12-18(26-20(17)28)23-8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13,15,24H,1-3,5,8-11,14H2,(H,23,26).
What are the key properties of CID 89056168?
CID 89056168 has a molecular weight of 375.29 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056168 is sourced from PubChem (CID 89056168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).