6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one

C24H24N8O5S — CID 162678137

IUPAC6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C1CCOC1)c(=O)n2-c1ccc2cn[nH]c2c1
InChIInChI=1S/C24H24N8O5S/c1-36-19-10-16(38(2,34)35)5-6-17(19)27-23-28-21(25)20-22(29-23)32(15-7-8-37-12-15)24(33)31(20)14-4-3-13-11-26-30-18(13)9-14/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,26,30)(H3,25,27,28,29)
InChIKeyAWLMRYOSUVGNRO-UHFFFAOYSA-N
MW536.57 g/mol
LogP2.16
Rot. Bonds6

About 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one

6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one (PubChem CID 162678137) has the molecular formula C24H24N8O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one.

Molecular Properties

Compound Name6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one
PubChem CID162678137
Molecular FormulaC24H24N8O5S
Molecular Weight536.57 g/mol
Exact Mass536.16
IUPAC Name6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C1CCOC1)c(=O)n2-c1ccc2cn[nH]c2c1
InChIInChI=1S/C24H24N8O5S/c1-36-19-10-16(38(2,34)35)5-6-17(19)27-23-28-21(25)20-22(29-23)32(15-7-8-37-12-15)24(33)31(20)14-4-3-13-11-26-30-18(13)9-14/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,26,30)(H3,25,27,28,29)
InChIKeyAWLMRYOSUVGNRO-UHFFFAOYSA-N
XLogP2.16
TPSA172.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

Sdccggsk-0000079.P001
CID 9955516
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
CID 57395310
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10205434
5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10227899
4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10298887
4-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxybenzenesulfonamide
CID 21956333
5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 123867201
3-(7-fluoro-1H-indazol-4-yl)-6-N-(2-methoxy-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134448303
6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one
CID 135174471
6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one
CID 146216547
6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one
CID 153305675

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one?
The IUPAC name of 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one (CID 162678137) is 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one.
What is the SMILES notation for 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one?
The canonical SMILES for 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one is COc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C1CCOC1)c(=O)n2-c1ccc2cn[nH]c2c1.
What is the InChIKey of 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one?
The InChIKey is AWLMRYOSUVGNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O5S/c1-36-19-10-16(38(2,34)35)5-6-17(19)27-23-28-21(25)20-22(29-23)32(15-7-8-37-12-15)24(33)31(20)14-4-3-13-11-26-30-18(13)9-14/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one?
6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one has a molecular weight of 536.57 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(1H-indazol-6-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(oxolan-3-yl)purin-8-one is sourced from PubChem (CID 162678137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).