4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde

C29H37ClN7O2P — CID 166947531

About 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde

4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 166947531) has the molecular formula C29H37ClN7O2P and a molecular weight of 582.09 g/mol. Its IUPAC name is 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
• PubChem CID: 166947531
• Molecular Formula: C29H37ClN7O2P
• Molecular Weight: 582.09 g/mol
• Exact Mass: 581.24
• IUPAC Name: 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
• SMILES: COc1cc(N2CCC(N3CCN(C=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
• InChI: InChI=1S/C29H37ClN7O2P/c1-39-26-18-22(36-12-10-21(11-13-36)37-16-14-35(20-38)15-17-37)8-9-24(26)33-29-31-19-23(30)28(34-29)32-25-6-4-5-7-27(25)40(2)3/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34)
• InChIKey: XNOTZSKQWWADQX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.09
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde (CID 166947531) is 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde is COc1cc(N2CCC(N3CCN(C=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.

What is the InChIKey of 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde?

The InChIKey is XNOTZSKQWWADQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN7O2P/c1-39-26-18-22(36-12-10-21(11-13-36)37-16-14-35(20-38)15-17-37)8-9-24(26)33-29-31-19-23(30)28(34-29)32-25-6-4-5-7-27(25)40(2)3/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde?

4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 582.09 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 166947531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).