6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine

C26H35N7O6S2 — CID 66553871

About 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine

6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 66553871) has the molecular formula C26H35N7O6S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 66553871
• Molecular Formula: C26H35N7O6S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.21
• IUPAC Name: 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine
• SMILES: COc1ccc(/C=N/Nc2nc(N3CCOCC3)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)c(OC)c1OC
• InChI: InChI=1S/C26H35N7O6S2/c1-36-21-6-5-18(22(37-2)23(21)38-3)16-27-30-26-28-20-15-19(17-31-7-9-33(10-8-31)41(4,34)35)40-24(20)25(29-26)32-11-13-39-14-12-32/h5-6,15-16H,7-14,17H2,1-4H3,(H,28,29,30)/b27-16+
• InChIKey: IZUNYBZVQOEGRX-JVWAILMASA-N
• XLogP: 2.08
• TPSA: 130.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine (CID 66553871) is 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine is COc1ccc(/C=N/Nc2nc(N3CCOCC3)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)c(OC)c1OC.

What is the InChIKey of 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is IZUNYBZVQOEGRX-JVWAILMASA-N. The full InChI is InChI=1S/C26H35N7O6S2/c1-36-21-6-5-18(22(37-2)23(21)38-3)16-27-30-26-28-20-15-19(17-31-7-9-33(10-8-31)41(4,34)35)40-24(20)25(29-26)32-11-13-39-14-12-32/h5-6,15-16H,7-14,17H2,1-4H3,(H,28,29,30)/b27-16+.

What are the key properties of 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine?

6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 605.74 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 66553871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).