methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate

C23H25N5O4S — CID 156711320

About methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate

methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 156711320) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
• PubChem CID: 156711320
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccnc43)ncn2)sc1C(=O)OC
• InChI: InChI=1S/C23H25N5O4S/c1-5-32-18-12-19(33-21(18)23(29)31-4)16-11-20(27-13-26-16)24-8-9-28-14(2)10-15-17(30-3)6-7-25-22(15)28/h6-7,10-13H,5,8-9H2,1-4H3,(H,24,26,27)
• InChIKey: KJELCNLHJRCMRQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate (CID 156711320) is methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccnc43)ncn2)sc1C(=O)OC.

What is the InChIKey of methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?

The InChIKey is KJELCNLHJRCMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-5-32-18-12-19(33-21(18)23(29)31-4)16-11-20(27-13-26-16)24-8-9-28-14(2)10-15-17(30-3)6-7-25-22(15)28/h6-7,10-13H,5,8-9H2,1-4H3,(H,24,26,27).

What are the key properties of methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate?

methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 156711320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).