CID 135686905

C28H23BN5OP — CID 135686905

IUPAC—
SMILES[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(-c4cccc(CO)c4)c3C)ccc21
InChIInChI=1S/C28H23BN5OP/c1-17-22(19-7-5-6-18(12-19)16-35)14-30-15-23(17)20-10-11-26-21(13-20)27(33-34(26)36(2)29)28-31-24-8-3-4-9-25(24)32-28/h3-15,35H,16H2,1-2H3,(H,31,32)
InChIKeyXKHSJVZWRAZFTH-UHFFFAOYSA-N
MW487.31 g/mol
LogP6.07
Rot. Bonds5

About CID 135686905

CID 135686905 (PubChem CID 135686905) has the molecular formula C28H23BN5OP and a molecular weight of 487.31 g/mol.

Molecular Properties

Compound NameCID 135686905
PubChem CID135686905
Molecular FormulaC28H23BN5OP
Molecular Weight487.31 g/mol
Exact Mass487.17
IUPAC Name—
SMILES[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(-c4cccc(CO)c4)c3C)ccc21
InChIInChI=1S/C28H23BN5OP/c1-17-22(19-7-5-6-18(12-19)16-35)14-30-15-23(17)20-10-11-26-21(13-20)27(33-34(26)36(2)29)28-31-24-8-3-4-9-25(24)32-28/h3-15,35H,16H2,1-2H3,(H,31,32)
InChIKeyXKHSJVZWRAZFTH-UHFFFAOYSA-N
XLogP6.07
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 135686905 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

[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
Indazole-benzimidazole, 5
CID 135928473
2-(((5-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-4-methylpyridin-3-yl)methyl)amino)ethan-1-ol
CID 135433080
(2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methanol
CID 135497853
N-[[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 135527102
[3-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711858
2-[4-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazol-4-yl]phenyl]propan-2-ol
CID 127028197
2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-(3-methylphenyl)ethanol
CID 164624576
[4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methanol
CID 168271441
[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methanol
CID 168289426
(6-(1H-indazol-4-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)methanol
CID 49785169
[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]methanol
CID 71612081

Frequently Asked Questions

What is the IUPAC name of CID 135686905?
The IUPAC name of CID 135686905 (CID 135686905) is not available.
What is the SMILES notation for CID 135686905?
The canonical SMILES for CID 135686905 is [B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(-c4cccc(CO)c4)c3C)ccc21.
What is the InChIKey of CID 135686905?
The InChIKey is XKHSJVZWRAZFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BN5OP/c1-17-22(19-7-5-6-18(12-19)16-35)14-30-15-23(17)20-10-11-26-21(13-20)27(33-34(26)36(2)29)28-31-24-8-3-4-9-25(24)32-28/h3-15,35H,16H2,1-2H3,(H,31,32).
What are the key properties of CID 135686905?
CID 135686905 has a molecular weight of 487.31 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135686905 is sourced from PubChem (CID 135686905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).