2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C25H27N9 — CID 176916863

IUPAC2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESCNC1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)n3ncc(C#N)c3n2)CC1
InChIInChI=1S/C25H27N9/c1-27-20-9-11-21(12-10-20)31-24-32-23-19(14-26)16-30-34(23)25(33-24)29-15-17-5-7-18(8-6-17)22-4-2-3-13-28-22/h2-8,13,16,20-21,27H,9-12,15H2,1H3,(H2,29,31,32,33)
InChIKeyYCNMQHWFOUQVKN-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.61
Rot. Bonds7

About 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 176916863) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID176916863
Molecular FormulaC25H27N9
Molecular Weight453.55 g/mol
Exact Mass453.24
IUPAC Name2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESCNC1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)n3ncc(C#N)c3n2)CC1
InChIInChI=1S/C25H27N9/c1-27-20-9-11-21(12-10-20)31-24-32-23-19(14-26)16-30-34(23)25(33-24)29-15-17-5-7-18(8-6-17)22-4-2-3-13-28-22/h2-8,13,16,20-21,27H,9-12,15H2,1H3,(H2,29,31,32,33)
InChIKeyYCNMQHWFOUQVKN-UHFFFAOYSA-N
XLogP3.61
TPSA115.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 176916944
CID 176916944
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
CID 176916867
CID 176916867
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
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
5-(piperidin-4-ylmethylamino)-7-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166529662
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
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
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
7-methyl-6-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-3,5-dicarbonitrile
CID 25022674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 176916863) is 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is CNC1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)n3ncc(C#N)c3n2)CC1.
What is the InChIKey of 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is YCNMQHWFOUQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9/c1-27-20-9-11-21(12-10-20)31-24-32-23-19(14-26)16-30-34(23)25(33-24)29-15-17-5-7-18(8-6-17)22-4-2-3-13-28-22/h2-8,13,16,20-21,27H,9-12,15H2,1H3,(H2,29,31,32,33).
What are the key properties of 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 176916863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).