1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

C22H29N7OS — CID 133325622

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCc1cc(N2CCC(Nc3nc(CN4CCCC4)nc4sc(C)c(C)c34)C2=O)n(C)n1
InChIInChI=1S/C22H29N7OS/c1-13-11-18(27(4)26-13)29-10-7-16(22(29)30)23-20-19-14(2)15(3)31-21(19)25-17(24-20)12-28-8-5-6-9-28/h11,16H,5-10,12H2,1-4H3,(H,23,24,25)
InChIKeyYKAKHLKWHOWTQL-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.16
Rot. Bonds5

About 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 133325622) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID133325622
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCc1cc(N2CCC(Nc3nc(CN4CCCC4)nc4sc(C)c(C)c34)C2=O)n(C)n1
InChIInChI=1S/C22H29N7OS/c1-13-11-18(27(4)26-13)29-10-7-16(22(29)30)23-20-19-14(2)15(3)31-21(19)25-17(24-20)12-28-8-5-6-9-28/h11,16H,5-10,12H2,1-4H3,(H,23,24,25)
InChIKeyYKAKHLKWHOWTQL-UHFFFAOYSA-N
XLogP3.16
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 133325622) is 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is Cc1cc(N2CCC(Nc3nc(CN4CCCC4)nc4sc(C)c(C)c34)C2=O)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is YKAKHLKWHOWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-13-11-18(27(4)26-13)29-10-7-16(22(29)30)23-20-19-14(2)15(3)31-21(19)25-17(24-20)12-28-8-5-6-9-28/h11,16H,5-10,12H2,1-4H3,(H,23,24,25).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 439.59 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 133325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).