methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

C33H39N7O4 — CID 158928345

About methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 158928345) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
• PubChem CID: 158928345
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccccc1Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2cc[nH]c12
• InChI: InChI=1S/C33H39N7O4/c1-38-16-18-39(19-17-38)24-11-14-40(15-12-24)32(41)23-9-8-22(28(20-23)43-2)21-29-35-27-10-13-34-30(27)31(37-29)36-26-7-5-4-6-25(26)33(42)44-3/h4-10,13,20,24,34H,11-12,14-19,21H2,1-3H3,(H,35,36,37)
• InChIKey: JISMZKQMAWXPQG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (CID 158928345) is methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2cc[nH]c12.

What is the InChIKey of methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?

The InChIKey is JISMZKQMAWXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-38-16-18-39(19-17-38)24-11-14-40(15-12-24)32(41)23-9-8-22(28(20-23)43-2)21-29-35-27-10-13-34-30(27)31(37-29)36-26-7-5-4-6-25(26)33(42)44-3/h4-10,13,20,24,34H,11-12,14-19,21H2,1-3H3,(H,35,36,37).

What are the key properties of methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?

methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 597.72 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 158928345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).