2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C25H29N7OS2 — CID 138721309

About 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138721309) has the molecular formula C25H29N7OS2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 138721309
• Molecular Formula: C25H29N7OS2
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2NSC)c2sccc2n1
• InChI: InChI=1S/C25H29N7OS2/c1-31-11-13-32(14-12-31)17-8-9-20(22(16-17)33-2)27-25-28-21-10-15-35-23(21)24(29-25)26-18-6-4-5-7-19(18)30-34-3/h4-10,15-16,30H,11-14H2,1-3H3,(H2,26,27,28,29)
• InChIKey: ACBLTTGDPWWIBS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 77.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 138721309) is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2NSC)c2sccc2n1.

What is the InChIKey of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is ACBLTTGDPWWIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS2/c1-31-11-13-32(14-12-31)17-8-9-20(22(16-17)33-2)27-25-28-21-10-15-35-23(21)24(29-25)26-18-6-4-5-7-19(18)30-34-3/h4-10,15-16,30H,11-14H2,1-3H3,(H2,26,27,28,29).

What are the key properties of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 507.69 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).