CID 176916867

C24H27BN8 — CID 176916867

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3NC)nc12
InChIInChI=1S/C24H27BN8/c1-26-20-7-2-3-8-21(20)30-23-31-22-18(25)15-29-33(22)24(32-23)28-14-16-9-11-17(12-10-16)19-6-4-5-13-27-19/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32)
InChIKeyUXBZEMZVWPNJPU-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.53
Rot. Bonds7

About CID 176916867

CID 176916867 (PubChem CID 176916867) has the molecular formula C24H27BN8 and a molecular weight of 438.35 g/mol.

Molecular Properties

Compound NameCID 176916867
PubChem CID176916867
Molecular FormulaC24H27BN8
Molecular Weight438.35 g/mol
Exact Mass438.25
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3NC)nc12
InChIInChI=1S/C24H27BN8/c1-26-20-7-2-3-8-21(20)30-23-31-22-18(25)15-29-33(22)24(32-23)28-14-16-9-11-17(12-10-16)19-6-4-5-13-27-19/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32)
InChIKeyUXBZEMZVWPNJPU-UHFFFAOYSA-N
XLogP2.53
TPSA92.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 176916944
CID 176916944
8-bromo-2-N-[2-(methylamino)cyclohexyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;ethane
CID 176916939
8-bromo-2-N-[(1S,2S)-2-(methylamino)cyclopentyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 176916968
CID 176916980
CID 176916980
2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 176916863
2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 176916884
8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate
CID 176916982
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
2-[[8-propan-2-yl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
CID 67135661
2-N-[[(2S,4R)-4-methylpyrrolidin-2-yl]methyl]-8-propan-2-yl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 70354562
8-ethyl-2-N-[(1S,2R)-2-methylcyclohexyl]-4-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 143097915
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766

Frequently Asked Questions

What is the IUPAC name of CID 176916867?
The IUPAC name of CID 176916867 (CID 176916867) is not available.
What is the SMILES notation for CID 176916867?
The canonical SMILES for CID 176916867 is [B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCCCC3NC)nc12.
What is the InChIKey of CID 176916867?
The InChIKey is UXBZEMZVWPNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN8/c1-26-20-7-2-3-8-21(20)30-23-31-22-18(25)15-29-33(22)24(32-23)28-14-16-9-11-17(12-10-16)19-6-4-5-13-27-19/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32).
What are the key properties of CID 176916867?
CID 176916867 has a molecular weight of 438.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176916867 is sourced from PubChem (CID 176916867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).