CID 88986734

C28H26BN7O — CID 88986734

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(C(=O)/C=C/c4c[nH]c5ccccc45)C3)nc12
InChIInChI=1S/C28H26BN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+
InChIKeyAACPYOHOKDAMLL-MDZDMXLPSA-N
MW487.38 g/mol
LogP3.43
Rot. Bonds6

About CID 88986734

CID 88986734 (PubChem CID 88986734) has the molecular formula C28H26BN7O and a molecular weight of 487.38 g/mol.

Molecular Properties

Compound NameCID 88986734
PubChem CID88986734
Molecular FormulaC28H26BN7O
Molecular Weight487.38 g/mol
Exact Mass487.23
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(C(=O)/C=C/c4c[nH]c5ccccc45)C3)nc12
InChIInChI=1S/C28H26BN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+
InChIKeyAACPYOHOKDAMLL-MDZDMXLPSA-N
XLogP3.43
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 88986734 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70806492
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
CID 143441684
CID 88986559
CID 88986559
CID 89230995
CID 89230995
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 21065880
1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 21065337
CID 89023533
CID 89023533
CID 89055298
CID 89055298
CID 89298101
CID 89298101
CID 89055697
CID 89055697
CID 89380013
CID 89380013
CID 89298098
CID 89298098

Frequently Asked Questions

What is the IUPAC name of CID 88986734?
The IUPAC name of CID 88986734 (CID 88986734) is not available.
What is the SMILES notation for CID 88986734?
The canonical SMILES for CID 88986734 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(C(=O)/C=C/c4c[nH]c5ccccc45)C3)nc12.
What is the InChIKey of CID 88986734?
The InChIKey is AACPYOHOKDAMLL-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H26BN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+.
What are the key properties of CID 88986734?
CID 88986734 has a molecular weight of 487.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986734 is sourced from PubChem (CID 88986734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).