CID 89055298

C31H29BN6O — CID 89055298

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C31H29BN6O/c32-27-21-35-38-29(34-20-23-5-4-14-33-19-23)18-28(36-31(27)38)26-12-15-37(16-13-26)30(39)17-22-8-10-25(11-9-22)24-6-2-1-3-7-24/h1-11,14,18-19,21,26,34H,12-13,15-17,20H2
InChIKeyNWWCXVCEWHOPMB-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.15
Rot. Bonds7

About CID 89055298

CID 89055298 (PubChem CID 89055298) has the molecular formula C31H29BN6O and a molecular weight of 512.43 g/mol.

Molecular Properties

Compound NameCID 89055298
PubChem CID89055298
Molecular FormulaC31H29BN6O
Molecular Weight512.43 g/mol
Exact Mass512.25
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C31H29BN6O/c32-27-21-35-38-29(34-20-23-5-4-14-33-19-23)18-28(36-31(27)38)26-12-15-37(16-13-26)30(39)17-22-8-10-25(11-9-22)24-6-2-1-3-7-24/h1-11,14,18-19,21,26,34H,12-13,15-17,20H2
InChIKeyNWWCXVCEWHOPMB-UHFFFAOYSA-N
XLogP4.15
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.15
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

CID 89055425
CID 89055425
CID 89055697
CID 89055697
CID 89023533
CID 89023533
CID 88986559
CID 88986559
CID 89298180
CID 89298180
1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 70806593
CID 89333689
CID 89333689
CID 89333667
CID 89333667
CID 89055919
CID 89055919
CID 89056038
CID 89056038
CID 89056123
CID 89056123
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161

Frequently Asked Questions

What is the IUPAC name of CID 89055298?
The IUPAC name of CID 89055298 (CID 89055298) is not available.
What is the SMILES notation for CID 89055298?
The canonical SMILES for CID 89055298 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)nc12.
What is the InChIKey of CID 89055298?
The InChIKey is NWWCXVCEWHOPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BN6O/c32-27-21-35-38-29(34-20-23-5-4-14-33-19-23)18-28(36-31(27)38)26-12-15-37(16-13-26)30(39)17-22-8-10-25(11-9-22)24-6-2-1-3-7-24/h1-11,14,18-19,21,26,34H,12-13,15-17,20H2.
What are the key properties of CID 89055298?
CID 89055298 has a molecular weight of 512.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055298 is sourced from PubChem (CID 89055298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).