2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

C27H33N7O3S — CID 122490494

IUPAC2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1cc(C2CCCN(C)C2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C27H33N7O3S/c1-17(2)38(35,36)23-10-6-5-9-21(23)30-26-24-25(29-16-28-24)32-27(33-26)31-20-12-11-18(14-22(20)37-4)19-8-7-13-34(3)15-19/h5-6,9-12,14,16-17,19H,7-8,13,15H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyJWGSQTPXYQPBMX-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.84
Rot. Bonds8

About 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine

2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (PubChem CID 122490494) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
PubChem CID122490494
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Name2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
SMILESCOc1cc(C2CCCN(C)C2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C27H33N7O3S/c1-17(2)38(35,36)23-10-6-5-9-21(23)30-26-24-25(29-16-28-24)32-27(33-26)31-20-12-11-18(14-22(20)37-4)19-8-7-13-34(3)15-19/h5-6,9-12,14,16-17,19H,7-8,13,15H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyJWGSQTPXYQPBMX-UHFFFAOYSA-N
XLogP4.84
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine (CID 122490494) is 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is COc1cc(C2CCCN(C)C2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
The InChIKey is JWGSQTPXYQPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-17(2)38(35,36)23-10-6-5-9-21(23)30-26-24-25(29-16-28-24)32-27(33-26)31-20-12-11-18(14-22(20)37-4)19-8-7-13-34(3)15-19/h5-6,9-12,14,16-17,19H,7-8,13,15H2,1-4H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine?
2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine has a molecular weight of 535.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 122490494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).