N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H34ClF3N7O6PS — CID 25169321

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25169321) has the molecular formula C27H34ClF3N7O6PS and a molecular weight of 708.10 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25169321
• Molecular Formula: C27H34ClF3N7O6PS
• Molecular Weight: 708.10 g/mol
• Exact Mass: 707.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33ClN7O4PS.C2HF3O2/c1-5-36-38(35,37-6-2)16-32-10-12-33(13-11-32)22-14-21(28-18(4)29-22)30-25-27-15-20(39-25)24(34)31-23-17(3)8-7-9-19(23)26;3-2(4,5)1(6)7/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);(H,6,7)
• InChIKey: BEMXTCIINQLGSG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.10
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 25169321) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BEMXTCIINQLGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN7O4PS.C2HF3O2/c1-5-36-38(35,37-6-2)16-32-10-12-33(13-11-32)22-14-21(28-18(4)29-22)30-25-27-15-20(39-25)24(34)31-23-17(3)8-7-9-19(23)26;3-2(4,5)1(6)7/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);(H,6,7).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 708.10 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25169321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).