4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C24H29N7O3S2 — CID 59593168

About 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 59593168) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• PubChem CID: 59593168
• Molecular Formula: C24H29N7O3S2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.18
• IUPAC Name: 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• SMILES: CC(c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C24H29N7O3S2/c1-16(29-6-8-31(9-7-29)36(2,32)33)21-14-20-22(35-21)24(30-10-12-34-13-11-30)27-23(26-20)17-4-3-5-19-18(17)15-25-28-19/h3-5,14-16H,6-13H2,1-2H3,(H,25,28)
• InChIKey: GDVXXRKFYMDOSS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 59593168) is 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CC(c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The InChIKey is GDVXXRKFYMDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-16(29-6-8-31(9-7-29)36(2,32)33)21-14-20-22(35-21)24(30-10-12-34-13-11-30)27-23(26-20)17-4-3-5-19-18(17)15-25-28-19/h3-5,14-16H,6-13H2,1-2H3,(H,25,28).

What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 527.68 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 59593168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).