1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

C29H38N8O4S2 — CID 20635216

About 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 20635216) has the molecular formula C29H38N8O4S2 and a molecular weight of 626.81 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 20635216
• Molecular Formula: C29H38N8O4S2
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.25
• IUPAC Name: 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: COc1cc(C)c(Sc2cnc(Nc3cc(NCCN4CCOCC4)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C29H38N8O4S2/c1-19-15-23(40-4)22(28(39)37-9-7-36(8-10-37)21(3)38)16-24(19)42-27-18-31-29(43-27)34-26-17-25(32-20(2)33-26)30-5-6-35-11-13-41-14-12-35/h15-18H,5-14H2,1-4H3,(H2,30,31,32,33,34)
• InChIKey: ZQAHLMNFNGVOCX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (CID 20635216) is 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is COc1cc(C)c(Sc2cnc(Nc3cc(NCCN4CCOCC4)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is ZQAHLMNFNGVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4S2/c1-19-15-23(40-4)22(28(39)37-9-7-36(8-10-37)21(3)38)16-24(19)42-27-18-31-29(43-27)34-26-17-25(32-20(2)33-26)30-5-6-35-11-13-41-14-12-35/h15-18H,5-14H2,1-4H3,(H2,30,31,32,33,34).

What are the key properties of 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 626.81 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-4-methyl-5-[[2-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20635216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).