5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde

C47H56ClN7O5 — CID 172592619

About 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde

5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 172592619) has the molecular formula C47H56ClN7O5 and a molecular weight of 834.46 g/mol. Its IUPAC name is 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde
• PubChem CID: 172592619
• Molecular Formula: C47H56ClN7O5
• Molecular Weight: 834.46 g/mol
• Exact Mass: 833.40
• IUPAC Name: 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde
• SMILES: C1CCCCC1.Nc1ncc(Cl)c(-c2cccc(-c3ccccc3)c2)n1.O=CN1CCC(CN2CCC(Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C25H32N4O5.C16H12ClN3.C6H12/c30-16-28-9-5-17(6-10-28)14-27-11-7-19(8-12-27)34-20-1-2-21-18(13-20)15-29(25(21)33)22-3-4-23(31)26-24(22)32;17-14-10-19-16(18)20-15(14)13-8-4-7-12(9-13)11-5-2-1-3-6-11;1-2-4-6-5-3-1/h1-2,13,16-17,19,22H,3-12,14-15H2,(H,26,31,32);1-10H,(H2,18,19,20);1-6H2
• InChIKey: NWDJIUZVJQJAHK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.46
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde?

The IUPAC name of 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde (CID 172592619) is 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde?

The canonical SMILES for 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde is C1CCCCC1.Nc1ncc(Cl)c(-c2cccc(-c3ccccc3)c2)n1.O=CN1CCC(CN2CCC(Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde?

The InChIKey is NWDJIUZVJQJAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5.C16H12ClN3.C6H12/c30-16-28-9-5-17(6-10-28)14-27-11-7-19(8-12-27)34-20-1-2-21-18(13-20)15-29(25(21)33)22-3-4-23(31)26-24(22)32;17-14-10-19-16(18)20-15(14)13-8-4-7-12(9-13)11-5-2-1-3-6-11;1-2-4-6-5-3-1/h1-2,13,16-17,19,22H,3-12,14-15H2,(H,26,31,32);1-10H,(H2,18,19,20);1-6H2.

What are the key properties of 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde?

5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 834.46 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(3-phenylphenyl)pyrimidin-2-amine;cyclohexane;4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 172592619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).