2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

C22H29N7O3S — CID 170606879

IUPAC2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCOc1ncc(-c2nc3ncnc(N4CCC(OCCN5CCCCC5)C4)c3s2)c(OC)n1
InChIInChI=1S/C22H29N7O3S/c1-30-20-16(12-23-22(27-20)31-2)21-26-18-17(33-21)19(25-14-24-18)29-9-6-15(13-29)32-11-10-28-7-4-3-5-8-28/h12,14-15H,3-11,13H2,1-2H3
InChIKeyXEQUQVUJLKKQMF-UHFFFAOYSA-N
MW471.59 g/mol
LogP2.64
Rot. Bonds8

About 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 170606879) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID170606879
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCOc1ncc(-c2nc3ncnc(N4CCC(OCCN5CCCCC5)C4)c3s2)c(OC)n1
InChIInChI=1S/C22H29N7O3S/c1-30-20-16(12-23-22(27-20)31-2)21-26-18-17(33-21)19(25-14-24-18)29-9-6-15(13-29)32-11-10-28-7-4-3-5-8-28/h12,14-15H,3-11,13H2,1-2H3
InChIKeyXEQUQVUJLKKQMF-UHFFFAOYSA-N
XLogP2.64
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (CID 170606879) is 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is COc1ncc(-c2nc3ncnc(N4CCC(OCCN5CCCCC5)C4)c3s2)c(OC)n1.
What is the InChIKey of 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is XEQUQVUJLKKQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-30-20-16(12-23-22(27-20)31-2)21-26-18-17(33-21)19(25-14-24-18)29-9-6-15(13-29)32-11-10-28-7-4-3-5-8-28/h12,14-15H,3-11,13H2,1-2H3.
What are the key properties of 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 471.59 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxypyrimidin-5-yl)-7-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 170606879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).