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

C34H41N7O4 — CID 159924916

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

methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 159924916) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
• PubChem CID: 159924916
• Molecular Formula: C34H41N7O4
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccccc1Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2ccn(C)c12
• InChI: InChI=1S/C34H41N7O4/c1-38-17-19-40(20-18-38)25-11-15-41(16-12-25)33(42)24-10-9-23(29(21-24)44-3)22-30-35-28-13-14-39(2)31(28)32(37-30)36-27-8-6-5-7-26(27)34(43)45-4/h5-10,13-14,21,25H,11-12,15-20,22H2,1-4H3,(H,35,36,37)
• InChIKey: NYWRBDPAVRPHQX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (CID 159924916) is methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[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]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2ccn(C)c12.

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

The InChIKey is NYWRBDPAVRPHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-38-17-19-40(20-18-38)25-11-15-41(16-12-25)33(42)24-10-9-23(29(21-24)44-3)22-30-35-28-13-14-39(2)31(28)32(37-30)36-27-8-6-5-7-26(27)34(43)45-4/h5-10,13-14,21,25H,11-12,15-20,22H2,1-4H3,(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]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?

methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 611.75 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 159924916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).