2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

C26H32N8O3S — CID 168875483

IUPAC2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C26H32N8O3S/c1-17(2)38(35,36)22-8-6-5-7-20(22)29-25-23-24(28-16-27-23)31-26(32-25)30-19-10-9-18(15-21(19)37-4)34-13-11-33(3)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyILBZLLHFIMKVOD-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.78
Rot. Bonds8

About 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (PubChem CID 168875483) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
PubChem CID168875483
Molecular FormulaC26H32N8O3S
Molecular Weight536.66 g/mol
Exact Mass536.23
IUPAC Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C26H32N8O3S/c1-17(2)38(35,36)22-8-6-5-7-20(22)29-25-23-24(28-16-27-23)31-26(32-25)30-19-10-9-18(15-21(19)37-4)34-13-11-33(3)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyILBZLLHFIMKVOD-UHFFFAOYSA-N
XLogP3.78
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (CID 168875483) is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The InChIKey is ILBZLLHFIMKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-17(2)38(35,36)22-8-6-5-7-20(22)29-25-23-24(28-16-27-23)31-26(32-25)30-19-10-9-18(15-21(19)37-4)34-13-11-33(3)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine has a molecular weight of 536.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 168875483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).