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

C22H30N8OS2 — CID 122491369

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

2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491369) has the molecular formula C22H30N8OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122491369
• Molecular Formula: C22H30N8OS2
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.20
• IUPAC Name: 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: Cc1sc(-c2ccnc(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C22H30N8OS2/c1-14-20(15(2)33-22-26-17(23)13-18(24)27-22)28-21(32-14)16-4-5-25-19(12-16)31-11-10-30-8-6-29(3)7-9-30/h4-5,12-13,15H,6-11H2,1-3H3,(H4,23,24,26,27)/t15-/m0/s1
• InChIKey: IXQFXRRHKPPNPV-HNNXBMFYSA-N
• XLogP: 2.95
• TPSA: 119.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491369) is 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.

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

The InChIKey is IXQFXRRHKPPNPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N8OS2/c1-14-20(15(2)33-22-26-17(23)13-18(24)27-22)28-21(32-14)16-4-5-25-19(12-16)31-11-10-30-8-6-29(3)7-9-30/h4-5,12-13,15H,6-11H2,1-3H3,(H4,23,24,26,27)/t15-/m0/s1.

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

2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 486.67 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).