3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide

C22H27N7O2S — CID 30755821

IUPAC3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)c(C)n2n1
InChIInChI=1S/C22H27N7O2S/c1-13-16(14(2)29-21(24-13)26-22(27-29)32-3)7-9-19(30)25-17-12-15(20(23)31)6-8-18(17)28-10-4-5-11-28/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,23,31)(H,25,30)
InChIKeyKJKGVHKUJFWEFG-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.73
Rot. Bonds7

About 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide

3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 30755821) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID30755821
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)c(C)n2n1
InChIInChI=1S/C22H27N7O2S/c1-13-16(14(2)29-21(24-13)26-22(27-29)32-3)7-9-19(30)25-17-12-15(20(23)31)6-8-18(17)28-10-4-5-11-28/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,23,31)(H,25,30)
InChIKeyKJKGVHKUJFWEFG-UHFFFAOYSA-N
XLogP2.73
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide (CID 30755821) is 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide is CSc1nc2nc(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)c(C)n2n1.
What is the InChIKey of 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KJKGVHKUJFWEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-13-16(14(2)29-21(24-13)26-22(27-29)32-3)7-9-19(30)25-17-12-15(20(23)31)6-8-18(17)28-10-4-5-11-28/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,23,31)(H,25,30).
What are the key properties of 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 453.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30755821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).