tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate

C24H29FN4O5S — CID 123831593

About tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 123831593) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
• PubChem CID: 123831593
• Molecular Formula: C24H29FN4O5S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
• SMILES: Cc1c(C(O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C24H29FN4O5S/c1-13-18-20(26-12-27-21(18)35-19(13)22(30)31)28-16-8-7-14(25)10-17(16)33-15-6-5-9-29(11-15)23(32)34-24(2,3)4/h7-8,10,12,15,22,30-31H,5-6,9,11H2,1-4H3,(H,26,27,28)
• InChIKey: ZSMLIZUHNXBCEF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 117.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate (CID 123831593) is tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate is Cc1c(C(O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate?

The InChIKey is ZSMLIZUHNXBCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-13-18-20(26-12-27-21(18)35-19(13)22(30)31)28-16-8-7-14(25)10-17(16)33-15-6-5-9-29(11-15)23(32)34-24(2,3)4/h7-8,10,12,15,22,30-31H,5-6,9,11H2,1-4H3,(H,26,27,28).

What are the key properties of tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate?

tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 123831593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).