1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

C18H26N6O5S — CID 91948288

IUPAC1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H26N6O5S/c1-21-15-13(17(26)22(2)18(21)27)19-14(20-15)11-6-9-23(10-7-11)16(25)12-5-4-8-24(12)30(3,28)29/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeySESAJLWMMMIEKM-UHFFFAOYSA-N
MW438.51 g/mol
LogP-0.91
Rot. Bonds3

About 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (PubChem CID 91948288) has the molecular formula C18H26N6O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
PubChem CID91948288
Molecular FormulaC18H26N6O5S
Molecular Weight438.51 g/mol
Exact Mass438.17
IUPAC Name1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H26N6O5S/c1-21-15-13(17(26)22(2)18(21)27)19-14(20-15)11-6-9-23(10-7-11)16(25)12-5-4-8-24(12)30(3,28)29/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeySESAJLWMMMIEKM-UHFFFAOYSA-N
XLogP-0.91
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (CID 91948288) is 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The InChIKey is SESAJLWMMMIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O5S/c1-21-15-13(17(26)22(2)18(21)27)19-14(20-15)11-6-9-23(10-7-11)16(25)12-5-4-8-24(12)30(3,28)29/h11-12H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione has a molecular weight of 438.51 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).