N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C27H31N7O2S — CID 178066207

IUPACN-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cc(Nc3nc4cccc(-c5ccc6c(c5)CCNC6)n4n3)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C27H31N7O2S/c1-32-10-12-33(13-11-32)23-15-22(16-24(17-23)37(2,35)36)29-27-30-26-5-3-4-25(34(26)31-27)20-6-7-21-18-28-9-8-19(21)14-20/h3-7,14-17,28H,8-13,18H2,1-2H3,(H,29,31)
InChIKeyQBJRJGXOPBGYPL-UHFFFAOYSA-N
MW517.66 g/mol
LogP2.94
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 178066207) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID178066207
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC NameN-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cc(Nc3nc4cccc(-c5ccc6c(c5)CCNC6)n4n3)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C27H31N7O2S/c1-32-10-12-33(13-11-32)23-15-22(16-24(17-23)37(2,35)36)29-27-30-26-5-3-4-25(34(26)31-27)20-6-7-21-18-28-9-8-19(21)14-20/h3-7,14-17,28H,8-13,18H2,1-2H3,(H,29,31)
InChIKeyQBJRJGXOPBGYPL-UHFFFAOYSA-N
XLogP2.94
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Related Compounds

5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68779470
1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 91526892
N,N-dimethyl-4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenesulfonamide
CID 59186272
3-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59186169
4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 44555571
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 67478816
(2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide
CID 172736273
1,1-dioxo-N-(5-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2,3-dihydro-1,2-benzothiazol-6-amine
CID 59276492
2-methyl-N-[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,3-thiazol-5-amine
CID 59186198
[4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186170
5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 147837982
5-(4-methoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44624426

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 178066207) is N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2cc(Nc3nc4cccc(-c5ccc6c(c5)CCNC6)n4n3)cc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is QBJRJGXOPBGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-32-10-12-33(13-11-32)23-15-22(16-24(17-23)37(2,35)36)29-27-30-26-5-3-4-25(34(26)31-27)20-6-7-21-18-28-9-8-19(21)14-20/h3-7,14-17,28H,8-13,18H2,1-2H3,(H,29,31).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 517.66 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 178066207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).