2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C25H35N7O2S2 — CID 122491377

About 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491377) has the molecular formula C25H35N7O2S2 and a molecular weight of 529.74 g/mol. Its IUPAC name is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122491377
• Molecular Formula: C25H35N7O2S2
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C25H35N7O2S2/c1-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(33-4)19(14-17)34-13-12-32-10-8-31(3)9-11-32/h6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t16-/m0/s1
• InChIKey: GJVDBKDUECIWBS-INIZCTEOSA-N
• XLogP: 3.82
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491377) is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.

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

The InChIKey is GJVDBKDUECIWBS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H35N7O2S2/c1-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(33-4)19(14-17)34-13-12-32-10-8-31(3)9-11-32/h6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t16-/m0/s1.

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

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 529.74 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).