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

C24H33N7O2S2 — CID 122491368

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

2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491368) has the molecular formula C24H33N7O2S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122491368
• Molecular Formula: C24H33N7O2S2
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C24H33N7O2S2/c1-15-22(16(2)35-24-27-20(25)14-21(26)28-24)29-23(34-15)17-5-6-18(32-4)19(13-17)33-12-11-31-9-7-30(3)8-10-31/h5-6,13-14,16H,7-12H2,1-4H3,(H4,25,26,27,28)/t16-/m0/s1
• InChIKey: ZBOMVCXYHIFDKT-INIZCTEOSA-N
• XLogP: 3.56
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491368) is 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCN(C)CC1.

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

The InChIKey is ZBOMVCXYHIFDKT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N7O2S2/c1-15-22(16(2)35-24-27-20(25)14-21(26)28-24)29-23(34-15)17-5-6-18(32-4)19(13-17)33-12-11-31-9-7-30(3)8-10-31/h5-6,13-14,16H,7-12H2,1-4H3,(H4,25,26,27,28)/t16-/m0/s1.

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

2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 515.71 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).