ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H18FN7O2S2 — CID 24601359

About ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24601359) has the molecular formula C22H18FN7O2S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 24601359
• Molecular Formula: C22H18FN7O2S2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.09
• IUPAC Name: ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)nc(N)c2c1C
• InChI: InChI=1S/C22H18FN7O2S2/c1-3-32-22(31)17-11(2)16-18(24)28-15(29-21(16)34-17)9-33-20-14-8-27-30(19(14)25-10-26-20)13-6-4-12(23)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,24,28,29)
• InChIKey: FDUHVGLHPOKJLS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 121.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24601359) is ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)nc(N)c2c1C.

What is the InChIKey of ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is FDUHVGLHPOKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S2/c1-3-32-22(31)17-11(2)16-18(24)28-15(29-21(16)34-17)9-33-20-14-8-27-30(19(14)25-10-26-20)13-6-4-12(23)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,24,28,29).

What are the key properties of ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24601359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).