N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine

C26H22N8O2S — CID 59548323

IUPACN-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine
SMILESCc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1
InChIInChI=1S/C26H22N8O2S/c1-15-31-23(24-26(32-15)29-14-28-24)19-11-17(10-16-6-8-18(9-7-16)37(2,35)36)12-27-25(19)33-21-4-3-5-22-20(21)13-30-34-22/h3-9,11-14H,10H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31,32)
InChIKeyVGJBXOYQBVHQQQ-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.34
Rot. Bonds6

About N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine

N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine (PubChem CID 59548323) has the molecular formula C26H22N8O2S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine
PubChem CID59548323
Molecular FormulaC26H22N8O2S
Molecular Weight510.58 g/mol
Exact Mass510.16
IUPAC NameN-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine
SMILESCc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1
InChIInChI=1S/C26H22N8O2S/c1-15-31-23(24-26(32-15)29-14-28-24)19-11-17(10-16-6-8-18(9-7-16)37(2,35)36)12-27-25(19)33-21-4-3-5-22-20(21)13-30-34-22/h3-9,11-14H,10H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31,32)
InChIKeyVGJBXOYQBVHQQQ-UHFFFAOYSA-N
XLogP4.34
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine?
The IUPAC name of N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine (CID 59548323) is N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine.
What is the SMILES notation for N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine?
The canonical SMILES for N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine is Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2cccc3[nH]ncc23)c2[nH]cnc2n1.
What is the InChIKey of N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine?
The InChIKey is VGJBXOYQBVHQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2S/c1-15-31-23(24-26(32-15)29-14-28-24)19-11-17(10-16-6-8-18(9-7-16)37(2,35)36)12-27-25(19)33-21-4-3-5-22-20(21)13-30-34-22/h3-9,11-14H,10H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31,32).
What are the key properties of N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine?
N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine has a molecular weight of 510.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]-1H-indazol-4-amine is sourced from PubChem (CID 59548323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).