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

C23H25BrN8 — CID 176916968

IUPAC8-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
SMILESCN[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C23H25BrN8/c1-25-19-6-4-7-20(19)29-22-30-21-17(24)14-28-32(21)23(31-22)27-13-15-8-10-16(11-9-15)18-5-2-3-12-26-18/h2-3,5,8-12,14,19-20,25H,4,6-7,13H2,1H3,(H2,27,29,30,31)/t19-,20-/m0/s1
InChIKeyDJIWHIQIRVBZGL-PMACEKPBSA-N
MW493.41 g/mol
LogP4.11
Rot. Bonds7

About 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

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 (PubChem CID 176916968) has the molecular formula C23H25BrN8 and a molecular weight of 493.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID176916968
Molecular FormulaC23H25BrN8
Molecular Weight493.41 g/mol
Exact Mass492.14
IUPAC Name8-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
SMILESCN[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C23H25BrN8/c1-25-19-6-4-7-20(19)29-22-30-21-17(24)14-28-32(21)23(31-22)27-13-15-8-10-16(11-9-15)18-5-2-3-12-26-18/h2-3,5,8-12,14,19-20,25H,4,6-7,13H2,1H3,(H2,27,29,30,31)/t19-,20-/m0/s1
InChIKeyDJIWHIQIRVBZGL-PMACEKPBSA-N
XLogP4.11
TPSA92.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 176916863
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
3-bromo-5-chloro-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176916956
(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
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
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-[(1S,2S)-2-(methylamino)cyclopentyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 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?
The InChIKey is DJIWHIQIRVBZGL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25BrN8/c1-25-19-6-4-7-20(19)29-22-30-21-17(24)14-28-32(21)23(31-22)27-13-15-8-10-16(11-9-15)18-5-2-3-12-26-18/h2-3,5,8-12,14,19-20,25H,4,6-7,13H2,1H3,(H2,27,29,30,31)/t19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.41 g/mol, XLogP of 4.11, 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-[(1S,2S)-2-(methylamino)cyclopentyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 176916968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).