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

C25H33ClN7O8P2S-3 — CID 25169187

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide phosphate (PubChem CID 25169187) has the molecular formula C25H33ClN7O8P2S-3 and a molecular weight of 689.05 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 phosphate.

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 phosphate
• PubChem CID: 25169187
• Molecular Formula: C25H33ClN7O8P2S-3
• Molecular Weight: 689.05 g/mol
• Exact Mass: 688.13
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide phosphate
• SMILES: CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.O=P([O-])([O-])[O-]
• InChI: InChI=1S/C25H33ClN7O4PS.H3O4P/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;1-5(2,3)4/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);(H3,1,2,3,4)/p-3
• InChIKey: ULWJVIZINXBHTG-UHFFFAOYSA-K
• XLogP: 2.72
• TPSA: 208.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.05
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 phosphate?

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 phosphate (CID 25169187) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide phosphate.

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 phosphate?

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 phosphate is CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.O=P([O-])([O-])[O-].

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 phosphate?

The InChIKey is ULWJVIZINXBHTG-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H33ClN7O4PS.H3O4P/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;1-5(2,3)4/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);(H3,1,2,3,4)/p-3.

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 phosphate?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide phosphate has a molecular weight of 689.05 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 15 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 phosphate is sourced from PubChem (CID 25169187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).