4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine

C25H33N9O4S — CID 44543871

IUPAC4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCOCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30)
InChIKeyFXEDTOMEAAGWRT-UHFFFAOYSA-N
MW555.67 g/mol
LogP0.93
Rot. Bonds8

About 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine

4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 44543871) has the molecular formula C25H33N9O4S and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID44543871
Molecular FormulaC25H33N9O4S
Molecular Weight555.67 g/mol
Exact Mass555.24
IUPAC Name4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCOCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30)
InChIKeyFXEDTOMEAAGWRT-UHFFFAOYSA-N
XLogP0.93
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (CID 44543871) is 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is COCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is FXEDTOMEAAGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30).
What are the key properties of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 555.67 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 44543871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).