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

C23H29N9O3S — CID 44543986

IUPAC4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C23H29N9O3S/c1-29-19(15-30-6-8-32(9-7-30)36(2,33)34)25-20-22(29)26-21(27-23(20)31-10-12-35-13-11-31)16-4-3-5-18-17(16)14-24-28-18/h3-5,14H,6-13,15H2,1-2H3,(H,24,28)
InChIKeyAGEYEBVSRFUXAM-UHFFFAOYSA-N
MW511.61 g/mol
LogP0.82
Rot. Bonds5

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

4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 44543986) has the molecular formula C23H29N9O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID44543986
Molecular FormulaC23H29N9O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C23H29N9O3S/c1-29-19(15-30-6-8-32(9-7-30)36(2,33)34)25-20-22(29)26-21(27-23(20)31-10-12-35-13-11-31)16-4-3-5-18-17(16)14-24-28-18/h3-5,14H,6-13,15H2,1-2H3,(H,24,28)
InChIKeyAGEYEBVSRFUXAM-UHFFFAOYSA-N
XLogP0.82
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (CID 44543986) is 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is Cn1c(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-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is AGEYEBVSRFUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3S/c1-29-19(15-30-6-8-32(9-7-30)36(2,33)34)25-20-22(29)26-21(27-23(20)31-10-12-35-13-11-31)16-4-3-5-18-17(16)14-24-28-18/h3-5,14H,6-13,15H2,1-2H3,(H,24,28).
What are the key properties of 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 511.61 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 44543986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).