(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

C34H36BrN7O5 — CID 15954215

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (PubChem CID 15954215) has the molecular formula C34H36BrN7O5 and a molecular weight of 702.61 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
• PubChem CID: 15954215
• Molecular Formula: C34H36BrN7O5
• Molecular Weight: 702.61 g/mol
• Exact Mass: 701.20
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
• SMILES: COc1ccccc1N1CCN(CN2C(=O)/C(=N\c3ncc(Cc4cc(OC)c(OC)c(OC)c4)c(N)n3)c3cc(Br)ccc32)CC1
• InChI: InChI=1S/C34H36BrN7O5/c1-44-27-8-6-5-7-26(27)41-13-11-40(12-14-41)20-42-25-10-9-23(35)18-24(25)30(33(42)43)38-34-37-19-22(32(36)39-34)15-21-16-28(45-2)31(47-4)29(17-21)46-3/h5-10,16-19H,11-15,20H2,1-4H3,(H2,36,37,39)/b38-30-
• InChIKey: HRWGWMKYSWMUFJ-ZREQDNEKSA-N
• XLogP: 4.69
• TPSA: 127.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (CID 15954215) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.

What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is COc1ccccc1N1CCN(CN2C(=O)/C(=N\c3ncc(Cc4cc(OC)c(OC)c(OC)c4)c(N)n3)c3cc(Br)ccc32)CC1.

What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The InChIKey is HRWGWMKYSWMUFJ-ZREQDNEKSA-N. The full InChI is InChI=1S/C34H36BrN7O5/c1-44-27-8-6-5-7-26(27)41-13-11-40(12-14-41)20-42-25-10-9-23(35)18-24(25)30(33(42)43)38-34-37-19-22(32(36)39-34)15-21-16-28(45-2)31(47-4)29(17-21)46-3/h5-10,16-19H,11-15,20H2,1-4H3,(H2,36,37,39)/b38-30-.

What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one has a molecular weight of 702.61 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 15954215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).