4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine

C22H24N6O3S — CID 142498624

IUPAC4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)c4sccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C22H24N6O3S/c1-29-16-10-14(11-17(30-2)19(16)31-3)28-12-18(23-13-28)25-22-24-15-6-9-32-20(15)21(26-22)27-7-4-5-8-27/h6,9-13H,4-5,7-8H2,1-3H3,(H,24,25,26)
InChIKeyUVTURZPEHUDLDX-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.25
Rot. Bonds7

About 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine

4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 142498624) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID142498624
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)c4sccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C22H24N6O3S/c1-29-16-10-14(11-17(30-2)19(16)31-3)28-12-18(23-13-28)25-22-24-15-6-9-32-20(15)21(26-22)27-7-4-5-8-27/h6,9-13H,4-5,7-8H2,1-3H3,(H,24,25,26)
InChIKeyUVTURZPEHUDLDX-UHFFFAOYSA-N
XLogP4.25
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (CID 142498624) is 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is COc1cc(-n2cnc(Nc3nc(N4CCCC4)c4sccc4n3)c2)cc(OC)c1OC.
What is the InChIKey of 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is UVTURZPEHUDLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-29-16-10-14(11-17(30-2)19(16)31-3)28-12-18(23-13-28)25-22-24-15-6-9-32-20(15)21(26-22)27-7-4-5-8-27/h6,9-13H,4-5,7-8H2,1-3H3,(H,24,25,26).
What are the key properties of 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 452.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 142498624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).