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

C26H33BrN8 — CID 176916939

IUPAC8-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
SMILESCC.CNC1CCCCC1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C24H27BrN8.C2H6/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;1-2/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32);1-2H3
InChIKeyISFAUEVKOOZXMR-UHFFFAOYSA-N
MW537.51 g/mol
LogP5.53
Rot. Bonds7

About 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

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 (PubChem CID 176916939) has the molecular formula C26H33BrN8 and a molecular weight of 537.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID176916939
Molecular FormulaC26H33BrN8
Molecular Weight537.51 g/mol
Exact Mass536.20
IUPAC Name8-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
SMILESCC.CNC1CCCCC1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C24H27BrN8.C2H6/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;1-2/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32);1-2H3
InChIKeyISFAUEVKOOZXMR-UHFFFAOYSA-N
XLogP5.53
TPSA92.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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

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 176916867
CID 176916867
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
CID 176916944
CID 176916944
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
3-bromo-5-chloro-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176916956
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
CID 176916980
CID 176916980
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
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CNC1CCCCC1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 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?
The InChIKey is ISFAUEVKOOZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN8.C2H6/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;1-2/h4-6,9-13,15,20-21,26H,2-3,7-8,14H2,1H3,(H2,28,30,31,32);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 537.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176916939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).