2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid

C24H29ClN8O5S2 — CID 11854272

About 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid

2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid (PubChem CID 11854272) has the molecular formula C24H29ClN8O5S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid
• PubChem CID: 11854272
• Molecular Formula: C24H29ClN8O5S2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.14
• IUPAC Name: 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NCCS(=O)(=O)O)CC2)n1
• InChI: InChI=1S/C24H29ClN8O5S2/c1-15-4-3-5-17(25)22(15)31-23(35)18-13-27-24(39-18)30-19-12-20(29-16(2)28-19)33-9-7-32(8-10-33)14-21(34)26-6-11-40(36,37)38/h3-5,12-13H,6-11,14H2,1-2H3,(H,26,34)(H,31,35)(H,36,37,38)(H,27,28,29,30)
• InChIKey: IXTQDGGOLDFHGV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 169.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid (CID 11854272) is 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NCCS(=O)(=O)O)CC2)n1.

What is the InChIKey of 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid?

The InChIKey is IXTQDGGOLDFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O5S2/c1-15-4-3-5-17(25)22(15)31-23(35)18-13-27-24(39-18)30-19-12-20(29-16(2)28-19)33-9-7-32(8-10-33)14-21(34)26-6-11-40(36,37)38/h3-5,12-13H,6-11,14H2,1-2H3,(H,26,34)(H,31,35)(H,36,37,38)(H,27,28,29,30).

What are the key properties of 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid?

2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid has a molecular weight of 609.13 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 11854272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).