methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C36H46N10O4 — CID 44605247

About methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605247) has the molecular formula C36H46N10O4 and a molecular weight of 682.83 g/mol. Its IUPAC name is methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 44605247
• Molecular Formula: C36H46N10O4
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.37
• IUPAC Name: methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4)nc32)CC1
• InChI: InChI=1S/C36H46N10O4/c1-42-17-19-43(20-18-42)14-11-26-3-7-28(8-4-26)38-35(47)39-29-9-5-27(6-10-29)32-40-33(44-21-23-50-24-22-44)31-25-37-46(34(31)41-32)30-12-15-45(16-13-30)36(48)49-2/h3-10,25,30H,11-24H2,1-2H3,(H2,38,39,47)
• InChIKey: YYIGVVUQYWUSKX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605247) is methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is YYIGVVUQYWUSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N10O4/c1-42-17-19-43(20-18-42)14-11-26-3-7-28(8-4-26)38-35(47)39-29-9-5-27(6-10-29)32-40-33(44-21-23-50-24-22-44)31-25-37-46(34(31)41-32)30-12-15-45(16-13-30)36(48)49-2/h3-10,25,30H,11-24H2,1-2H3,(H2,38,39,47).

What are the key properties of methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 682.83 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-[[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).