N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C22H22ClN9S — CID 166538093

IUPACN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCN1CCN(c2nc(NCc3nc4c(Cl)cccc4[nH]3)n3ncc(-c4ccsc4)c3n2)CC1
InChIInChI=1S/C22H22ClN9S/c1-30-6-8-31(9-7-30)22-28-20-15(14-5-10-33-13-14)11-25-32(20)21(29-22)24-12-18-26-17-4-2-3-16(23)19(17)27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyIPYKQROYUFKBFL-UHFFFAOYSA-N
MW480.00 g/mol
LogP3.75
Rot. Bonds5

About N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 166538093) has the molecular formula C22H22ClN9S and a molecular weight of 480.00 g/mol. Its IUPAC name is N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID166538093
Molecular FormulaC22H22ClN9S
Molecular Weight480.00 g/mol
Exact Mass479.14
IUPAC NameN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCN1CCN(c2nc(NCc3nc4c(Cl)cccc4[nH]3)n3ncc(-c4ccsc4)c3n2)CC1
InChIInChI=1S/C22H22ClN9S/c1-30-6-8-31(9-7-30)22-28-20-15(14-5-10-33-13-14)11-25-32(20)21(29-22)24-12-18-26-17-4-2-3-16(23)19(17)27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyIPYKQROYUFKBFL-UHFFFAOYSA-N
XLogP3.75
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.00
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 166538093) is N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CN1CCN(c2nc(NCc3nc4c(Cl)cccc4[nH]3)n3ncc(-c4ccsc4)c3n2)CC1.
What is the InChIKey of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is IPYKQROYUFKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9S/c1-30-6-8-31(9-7-30)22-28-20-15(14-5-10-33-13-14)11-25-32(20)21(29-22)24-12-18-26-17-4-2-3-16(23)19(17)27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,27)(H,24,28,29).
What are the key properties of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 480.00 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-8-thiophen-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 166538093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).