9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine

C30H25FN8O2S — CID 25024757

IUPAC9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)CCc4ccccn4)cc3)c3ncn(-c4cccc(F)c4)c3n2)nc1
InChIInChI=1S/C30H25FN8O2S/c1-20-8-13-26(33-18-20)36-30-37-28(27-29(38-30)39(19-34-27)24-7-4-5-21(31)17-24)35-23-9-11-25(12-10-23)42(40,41)16-14-22-6-2-3-15-32-22/h2-13,15,17-19H,14,16H2,1H3,(H2,33,35,36,37,38)
InChIKeyPSXBHRVXMFYHAR-UHFFFAOYSA-N
MW580.65 g/mol
LogP5.56
Rot. Bonds9

About 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine

9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine (PubChem CID 25024757) has the molecular formula C30H25FN8O2S and a molecular weight of 580.65 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine
PubChem CID25024757
Molecular FormulaC30H25FN8O2S
Molecular Weight580.65 g/mol
Exact Mass580.18
IUPAC Name9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)CCc4ccccn4)cc3)c3ncn(-c4cccc(F)c4)c3n2)nc1
InChIInChI=1S/C30H25FN8O2S/c1-20-8-13-26(33-18-20)36-30-37-28(27-29(38-30)39(19-34-27)24-7-4-5-21(31)17-24)35-23-9-11-25(12-10-23)42(40,41)16-14-22-6-2-3-15-32-22/h2-13,15,17-19H,14,16H2,1H3,(H2,33,35,36,37,38)
InChIKeyPSXBHRVXMFYHAR-UHFFFAOYSA-N
XLogP5.56
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine?
The IUPAC name of 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine (CID 25024757) is 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine is Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)CCc4ccccn4)cc3)c3ncn(-c4cccc(F)c4)c3n2)nc1.
What is the InChIKey of 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine?
The InChIKey is PSXBHRVXMFYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O2S/c1-20-8-13-26(33-18-20)36-30-37-28(27-29(38-30)39(19-34-27)24-7-4-5-21(31)17-24)35-23-9-11-25(12-10-23)42(40,41)16-14-22-6-2-3-15-32-22/h2-13,15,17-19H,14,16H2,1H3,(H2,33,35,36,37,38).
What are the key properties of 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine?
9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine has a molecular weight of 580.65 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 25024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).