2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde

C33H31Cl2FN6O2 — CID 150892270

About 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde

2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde (PubChem CID 150892270) has the molecular formula C33H31Cl2FN6O2 and a molecular weight of 633.56 g/mol. Its IUPAC name is 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde
• PubChem CID: 150892270
• Molecular Formula: C33H31Cl2FN6O2
• Molecular Weight: 633.56 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde
• SMILES: CNC1(C)C(c2ccccc2Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)CCN(C=O)C1Cl
• InChI: InChI=1S/C33H31Cl2FN6O2/c1-33(37-2)24(13-14-42(18-43)31(33)35)22-7-4-5-9-26(22)40-32-39-17-19-16-38-30(28-25(36)8-6-10-27(28)44-3)23-15-20(34)11-12-21(23)29(19)41-32/h4-12,15,17-18,24,31,37H,13-14,16H2,1-3H3,(H,39,40,41)
• InChIKey: KYGLQCBGKMCGBA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.56
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde?

The IUPAC name of 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde (CID 150892270) is 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde.

What is the SMILES notation for 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde?

The canonical SMILES for 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde is CNC1(C)C(c2ccccc2Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)CCN(C=O)C1Cl.

What is the InChIKey of 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde?

The InChIKey is KYGLQCBGKMCGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN6O2/c1-33(37-2)24(13-14-42(18-43)31(33)35)22-7-4-5-9-26(22)40-32-39-17-19-16-38-30(28-25(36)8-6-10-27(28)44-3)23-15-20(34)11-12-21(23)29(19)41-32/h4-12,15,17-18,24,31,37H,13-14,16H2,1-3H3,(H,39,40,41).

What are the key properties of 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde?

2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde has a molecular weight of 633.56 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde is sourced from PubChem (CID 150892270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).