2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

C26H37N7O2S2 — CID 122491385

About 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 122491385) has the molecular formula C26H37N7O2S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
• PubChem CID: 122491385
• Molecular Formula: C26H37N7O2S2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
• SMILES: CCCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C26H37N7O2S2/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33/h7-8,15-17H,5-6,9-14H2,1-4H3,(H4,27,28,29,30)
• InChIKey: JQWBXLACTCTCHT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (CID 122491385) is 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.

What is the InChIKey of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The InChIKey is JQWBXLACTCTCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2S2/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33/h7-8,15-17H,5-6,9-14H2,1-4H3,(H4,27,28,29,30).

What are the key properties of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 543.76 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).