5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C21H23N7O3S — CID 137363377

IUPAC5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C21H23N7O3S/c1-29-14-8-13(9-15(30-2)18(14)31-3)28-10-16(22-11-28)24-19-17-20(32-12-23-17)26-21(25-19)27-6-4-5-7-27/h8-12H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyUQTDOUVEISAQKA-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.64
Rot. Bonds7

About 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 137363377) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID137363377
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C21H23N7O3S/c1-29-14-8-13(9-15(30-2)18(14)31-3)28-10-16(22-11-28)24-19-17-20(32-12-23-17)26-21(25-19)27-6-4-5-7-27/h8-12H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyUQTDOUVEISAQKA-UHFFFAOYSA-N
XLogP3.64
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 137363377) is 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4scnc34)c2)cc(OC)c1OC.
What is the InChIKey of 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is UQTDOUVEISAQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-29-14-8-13(9-15(30-2)18(14)31-3)28-10-16(22-11-28)24-19-17-20(32-12-23-17)26-21(25-19)27-6-4-5-7-27/h8-12H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 453.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 137363377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).