N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C44H37FN10O7 — CID 167319758

About N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 167319758) has the molecular formula C44H37FN10O7 and a molecular weight of 836.84 g/mol. Its IUPAC name is N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 167319758
• Molecular Formula: C44H37FN10O7
• Molecular Weight: 836.84 g/mol
• Exact Mass: 836.28
• IUPAC Name: N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C(=O)CCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C44H37FN10O7/c1-62-36-4-2-3-31(45)39(36)40-49-15-12-33(50-40)41(58)51-32-8-5-25(30-24-47-14-11-26(30)23-46)21-35(32)53-17-19-54(20-18-53)38(57)13-16-48-27-6-7-28-29(22-27)44(61)55(43(28)60)34-9-10-37(56)52-42(34)59/h2-8,11-12,14-15,21-22,24,34,48H,9-10,13,16-20H2,1H3,(H,51,58)(H,52,56,59)
• InChIKey: LKCZOOWCYWDFNM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 219.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.84
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 167319758) is N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C(=O)CCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.

What is the InChIKey of N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is LKCZOOWCYWDFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37FN10O7/c1-62-36-4-2-3-31(45)39(36)40-49-15-12-33(50-40)41(58)51-32-8-5-25(30-24-47-14-11-26(30)23-46)21-35(32)53-17-19-54(20-18-53)38(57)13-16-48-27-6-7-28-29(22-27)44(61)55(43(28)60)34-9-10-37(56)52-42(34)59/h2-8,11-12,14-15,21-22,24,34,48H,9-10,13,16-20H2,1H3,(H,51,58)(H,52,56,59).

What are the key properties of N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 836.84 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 167319758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).