[[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea

C35H47Cl2N9O2 — CID 59710281

About [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea

[[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea (PubChem CID 59710281) has the molecular formula C35H47Cl2N9O2 and a molecular weight of 696.73 g/mol. Its IUPAC name is [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea.

Molecular Properties

• Compound Name: [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
• PubChem CID: 59710281
• Molecular Formula: C35H47Cl2N9O2
• Molecular Weight: 696.73 g/mol
• Exact Mass: 695.32
• IUPAC Name: [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
• SMILES: CC(C)N1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5CC([C@@H]4C)C5(C)C)NNC(N)=O)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C35H47Cl2N9O2/c1-20(2)44-12-14-45(15-13-44)34-41-30-19-25(8-9-26(30)31(47)46(34)11-10-22-6-7-24(36)18-28(22)37)39-33(43-42-32(38)48)40-29-17-23-16-27(21(29)3)35(23,4)5/h6-9,18-21,23,27,29H,10-17H2,1-5H3,(H3,38,42,48)(H2,39,40,43)/t21-,23-,27?,29-/m0/s1
• InChIKey: FENNLMXLIDGNIP-DURJXXGLSA-N
• XLogP: 5.49
• TPSA: 132.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The IUPAC name of [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea (CID 59710281) is [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea.

What is the SMILES notation for [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The canonical SMILES for [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea is CC(C)N1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5CC([C@@H]4C)C5(C)C)NNC(N)=O)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The InChIKey is FENNLMXLIDGNIP-DURJXXGLSA-N. The full InChI is InChI=1S/C35H47Cl2N9O2/c1-20(2)44-12-14-45(15-13-44)34-41-30-19-25(8-9-26(30)31(47)46(34)11-10-22-6-7-24(36)18-28(22)37)39-33(43-42-32(38)48)40-29-17-23-16-27(21(29)3)35(23,4)5/h6-9,18-21,23,27,29H,10-17H2,1-5H3,(H3,38,42,48)(H2,39,40,43)/t21-,23-,27?,29-/m0/s1.

What are the key properties of [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

[[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea has a molecular weight of 696.73 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea is sourced from PubChem (CID 59710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).