ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate

C50H59N13O3 — CID 90876014

About ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate

ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate (PubChem CID 90876014) has the molecular formula C50H59N13O3 and a molecular weight of 890.11 g/mol. Its IUPAC name is ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate
• PubChem CID: 90876014
• Molecular Formula: C50H59N13O3
• Molecular Weight: 890.11 g/mol
• Exact Mass: 889.49
• IUPAC Name: ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate
• SMILES: CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(Cc5cc(Nc6nc(Nc7ccc(N8CCN(C)CC8)cc7)ncc6C)c(C)c(C(N)=O)c5)CC4)cc3)ncc2C)c1C
• InChI: InChI=1S/C50H59N13O3/c1-7-66-48(65)41-9-8-10-43(34(41)4)56-46-32(2)29-52-49(58-46)54-38-13-17-40(18-14-38)63-25-21-61(22-26-63)31-36-27-42(45(51)64)35(5)44(28-36)57-47-33(3)30-53-50(59-47)55-37-11-15-39(16-12-37)62-23-19-60(6)20-24-62/h8-18,27-30H,7,19-26,31H2,1-6H3,(H2,51,64)(H2,52,54,56,58)(H2,53,55,57,59)
• InChIKey: JAMIHQYTSIIEKB-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 182.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.11
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate?

The IUPAC name of ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate (CID 90876014) is ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate.

What is the SMILES notation for ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate?

The canonical SMILES for ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(Cc5cc(Nc6nc(Nc7ccc(N8CCN(C)CC8)cc7)ncc6C)c(C)c(C(N)=O)c5)CC4)cc3)ncc2C)c1C.

What is the InChIKey of ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate?

The InChIKey is JAMIHQYTSIIEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N13O3/c1-7-66-48(65)41-9-8-10-43(34(41)4)56-46-32(2)29-52-49(58-46)54-38-13-17-40(18-14-38)63-25-21-61(22-26-63)31-36-27-42(45(51)64)35(5)44(28-36)57-47-33(3)30-53-50(59-47)55-37-11-15-39(16-12-37)62-23-19-60(6)20-24-62/h8-18,27-30H,7,19-26,31H2,1-6H3,(H2,51,64)(H2,52,54,56,58)(H2,53,55,57,59).

What are the key properties of ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate?

ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate has a molecular weight of 890.11 g/mol, XLogP of 7.82, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 90876014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).