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

C24H32N6O2S2 — CID 122491374

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

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491374) has the molecular formula C24H32N6O2S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122491374
• Molecular Formula: C24H32N6O2S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: CCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C24H32N6O2S2/c1-4-19-22(15(2)33-24-27-20(25)14-21(26)28-24)29-23(34-19)16-7-8-17(31-3)18(13-16)32-12-11-30-9-5-6-10-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1
• InChIKey: PPZYZFOAZGEZML-HNNXBMFYSA-N
• XLogP: 4.66
• TPSA: 112.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491374) is 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCN3CCCC3)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-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

The InChIKey is PPZYZFOAZGEZML-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N6O2S2/c1-4-19-22(15(2)33-24-27-20(25)14-21(26)28-24)29-23(34-19)16-7-8-17(31-3)18(13-16)32-12-11-30-9-5-6-10-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1.

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

2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 500.69 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).