N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

C46H57N9O9 — CID 155194257

About N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide

N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (PubChem CID 155194257) has the molecular formula C46H57N9O9 and a molecular weight of 880.02 g/mol. Its IUPAC name is N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

Molecular Properties

• Compound Name: N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• PubChem CID: 155194257
• Molecular Formula: C46H57N9O9
• Molecular Weight: 880.02 g/mol
• Exact Mass: 879.43
• IUPAC Name: N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
• SMILES: COc1cc(OC)cc(-c2cc3cnc(NCCCCNC(=O)CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3nc2NC(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C46H57N9O9/c1-46(2,3)54-45(61)53-40-33(28-23-30(62-4)26-31(24-28)63-5)25-29-27-49-44(52-39(29)51-40)48-21-12-11-20-47-36(56)17-10-8-6-7-9-13-22-64-35-16-14-15-32-38(35)43(60)55(42(32)59)34-18-19-37(57)50-41(34)58/h14-16,23-27,34H,6-13,17-22H2,1-5H3,(H,47,56)(H,50,57,58)(H3,48,49,51,52,53,54,61)
• InChIKey: SLAJZOFFDQSRKO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 232.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The IUPAC name of N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide (CID 155194257) is N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide.

What is the SMILES notation for N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The canonical SMILES for N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is COc1cc(OC)cc(-c2cc3cnc(NCCCCNC(=O)CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3nc2NC(=O)NC(C)(C)C)c1.

What is the InChIKey of N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

The InChIKey is SLAJZOFFDQSRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O9/c1-46(2,3)54-45(61)53-40-33(28-23-30(62-4)26-31(24-28)63-5)25-29-27-49-44(52-39(29)51-40)48-21-12-11-20-47-36(56)17-10-8-6-7-9-13-22-64-35-16-14-15-32-38(35)43(60)55(42(32)59)34-18-19-37(57)50-41(34)58/h14-16,23-27,34H,6-13,17-22H2,1-5H3,(H,47,56)(H,50,57,58)(H3,48,49,51,52,53,54,61).

What are the key properties of N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide?

N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide has a molecular weight of 880.02 g/mol, XLogP of 6.15, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide is sourced from PubChem (CID 155194257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).