2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

C30H40N6O5S2 — CID 121349220

IUPAC2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCS(C)(=O)=O)CC1)C[C@@H](C)O2
InChIInChI=1S/C30H40N6O5S2/c1-19(2)43(39,40)26-9-7-6-8-24(26)33-29-31-18-32-30(35-29)34-25-16-20(3)27(23-17-21(4)41-28(23)25)22-10-12-36(13-11-22)14-15-42(5,37)38/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,31,32,33,34,35)/t21-/m1/s1
InChIKeyOUZJFCSTMDLVFK-OAQYLSRUSA-N
MW628.82 g/mol
LogP4.40
Rot. Bonds10

About 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 121349220) has the molecular formula C30H40N6O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID121349220
Molecular FormulaC30H40N6O5S2
Molecular Weight628.82 g/mol
Exact Mass628.25
IUPAC Name2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCS(C)(=O)=O)CC1)C[C@@H](C)O2
InChIInChI=1S/C30H40N6O5S2/c1-19(2)43(39,40)26-9-7-6-8-24(26)33-29-31-18-32-30(35-29)34-25-16-20(3)27(23-17-21(4)41-28(23)25)22-10-12-36(13-11-22)14-15-42(5,37)38/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,31,32,33,34,35)/t21-/m1/s1
InChIKeyOUZJFCSTMDLVFK-OAQYLSRUSA-N
XLogP4.40
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine (CID 121349220) is 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine is Cc1cc(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCS(C)(=O)=O)CC1)C[C@@H](C)O2.
What is the InChIKey of 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OUZJFCSTMDLVFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H40N6O5S2/c1-19(2)43(39,40)26-9-7-6-8-24(26)33-29-31-18-32-30(35-29)34-25-16-20(3)27(23-17-21(4)41-28(23)25)22-10-12-36(13-11-22)14-15-42(5,37)38/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,31,32,33,34,35)/t21-/m1/s1.
What are the key properties of 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 628.82 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 121349220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).