CID 89298180

C31H35BN6 — CID 89298180

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=C)C(c4ccccc4)C4CCCC4)CC3)nc12
InChIInChI=1S/C31H35BN6/c1-22(30(26-11-5-6-12-26)25-9-3-2-4-10-25)37-16-13-24(14-17-37)28-18-29(34-20-23-8-7-15-33-19-23)38-31(36-28)27(32)21-35-38/h2-4,7-10,15,18-19,21,24,26,30,34H,1,5-6,11-14,16-17,20H2
InChIKeyQUBLSPDBSQPPHV-UHFFFAOYSA-N
MW502.48 g/mol
LogP5.20
Rot. Bonds8

About CID 89298180

CID 89298180 (PubChem CID 89298180) has the molecular formula C31H35BN6 and a molecular weight of 502.48 g/mol.

Molecular Properties

Compound NameCID 89298180
PubChem CID89298180
Molecular FormulaC31H35BN6
Molecular Weight502.48 g/mol
Exact Mass502.30
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=C)C(c4ccccc4)C4CCCC4)CC3)nc12
InChIInChI=1S/C31H35BN6/c1-22(30(26-11-5-6-12-26)25-9-3-2-4-10-25)37-16-13-24(14-17-37)28-18-29(34-20-23-8-7-15-33-19-23)38-31(36-28)27(32)21-35-38/h2-4,7-10,15,18-19,21,24,26,30,34H,1,5-6,11-14,16-17,20H2
InChIKeyQUBLSPDBSQPPHV-UHFFFAOYSA-N
XLogP5.20
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 55.20
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

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CID 89333689
CID 89333689
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
CID 89055919
CID 89055919
CID 89056038
CID 89056038
CID 88986711
CID 88986711
1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 70806593
CID 88986559
CID 88986559

Frequently Asked Questions

What is the IUPAC name of CID 89298180?
The IUPAC name of CID 89298180 (CID 89298180) is not available.
What is the SMILES notation for CID 89298180?
The canonical SMILES for CID 89298180 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=C)C(c4ccccc4)C4CCCC4)CC3)nc12.
What is the InChIKey of CID 89298180?
The InChIKey is QUBLSPDBSQPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BN6/c1-22(30(26-11-5-6-12-26)25-9-3-2-4-10-25)37-16-13-24(14-17-37)28-18-29(34-20-23-8-7-15-33-19-23)38-31(36-28)27(32)21-35-38/h2-4,7-10,15,18-19,21,24,26,30,34H,1,5-6,11-14,16-17,20H2.
What are the key properties of CID 89298180?
CID 89298180 has a molecular weight of 502.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89298180 is sourced from PubChem (CID 89298180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).