4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C44H52ClN11O7S — CID 170032134

About 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 170032134) has the molecular formula C44H52ClN11O7S and a molecular weight of 914.49 g/mol. Its IUPAC name is 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 170032134
• Molecular Formula: C44H52ClN11O7S
• Molecular Weight: 914.49 g/mol
• Exact Mass: 913.35
• IUPAC Name: 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1C(=O)c2cccc(NC(=O)CN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7ccccc7N(C)S(C)=O)n6)c(OC)c5)CC4)CC3)c2C1=O
• InChI: InChI=1S/C44H52ClN11O7S/c1-46-38(58)15-13-30(27-57)56-42(60)31-8-7-10-35(40(31)43(56)61)48-39(59)26-53-20-22-55(23-21-53)28-16-18-54(19-17-28)29-12-14-34(37(24-29)63-3)50-44-47-25-32(45)41(51-44)49-33-9-5-6-11-36(33)52(2)64(4)62/h5-12,14,24-25,27-28,30H,13,15-23,26H2,1-4H3,(H,46,58)(H,48,59)(H2,47,49,50,51)
• InChIKey: FAZPTQNCZNMPSR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 201.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 170032134) is 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(NC(=O)CN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7ccccc7N(C)S(C)=O)n6)c(OC)c5)CC4)CC3)c2C1=O.

What is the InChIKey of 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is FAZPTQNCZNMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClN11O7S/c1-46-38(58)15-13-30(27-57)56-42(60)31-8-7-10-35(40(31)43(56)61)48-39(59)26-53-20-22-55(23-21-53)28-16-18-54(19-17-28)29-12-14-34(37(24-29)63-3)50-44-47-25-32(45)41(51-44)49-33-9-5-6-11-36(33)52(2)64(4)62/h5-12,14,24-25,27-28,30H,13,15-23,26H2,1-4H3,(H,46,58)(H,48,59)(H2,47,49,50,51).

What are the key properties of 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 914.49 g/mol, XLogP of 4.27, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]amino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170032134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).