2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline

C26H34N8O3S2 — CID 143572141

About 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline

2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline (PubChem CID 143572141) has the molecular formula C26H34N8O3S2 and a molecular weight of 570.75 g/mol. Its IUPAC name is 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline
• PubChem CID: 143572141
• Molecular Formula: C26H34N8O3S2
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline
• SMILES: [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)N4CCOCC4)CC3)cc2n1
• InChI: InChI=1S/C26H34N8O3S2/c27-17-21-20(2-1-3-22(21)28)25-29-23-16-19(38-24(23)26(30-25)32-8-12-36-13-9-32)18-31-4-6-33(7-5-31)39(35)34-10-14-37-15-11-34/h1-3,16-17,27H,4-15,18,28H2/b27-17+
• InChIKey: UVSMHLDKFYEWTI-WPWMEQJKSA-N
• XLogP: 1.80
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline?

The IUPAC name of 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline (CID 143572141) is 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline.

What is the SMILES notation for 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline?

The canonical SMILES for 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)N4CCOCC4)CC3)cc2n1.

What is the InChIKey of 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline?

The InChIKey is UVSMHLDKFYEWTI-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H34N8O3S2/c27-17-21-20(2-1-3-22(21)28)25-29-23-16-19(38-24(23)26(30-25)32-8-12-36-13-9-32)18-31-4-6-33(7-5-31)39(35)34-10-14-37-15-11-34/h1-3,16-17,27H,4-15,18,28H2/b27-17+.

What are the key properties of 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline?

2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline has a molecular weight of 570.75 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 143572141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).