2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane

C49H59N11O4 — CID 166143096

About 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane

2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane (PubChem CID 166143096) has the molecular formula C49H59N11O4 and a molecular weight of 866.08 g/mol. Its IUPAC name is 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane
• PubChem CID: 166143096
• Molecular Formula: C49H59N11O4
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.48
• IUPAC Name: 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CC4(C3)CN(C3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)C4)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.CC
• InChI: InChI=1S/C47H53N11O4.C2H6/c1-3-19-48-43(60)37-23-49-46(54-42(37)52-39-15-7-30-6-5-29(4-2)41(30)51-39)50-32-8-10-33(11-9-32)56-25-47(26-56)27-57(28-47)34-17-20-55(21-18-34)35-12-13-36-31(22-35)24-58(45(36)62)38-14-16-40(59)53-44(38)61;1-2/h3,7-13,15,22-23,29,34,38H,1,4-6,14,16-21,24-28H2,2H3,(H,48,60)(H,53,59,61)(H2,49,50,51,52,54);1-2H3
• InChIKey: UGYIRNNEWANFNG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 168.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane?

The IUPAC name of 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane (CID 166143096) is 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane.

What is the SMILES notation for 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane?

The canonical SMILES for 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane is C=CCNC(=O)c1cnc(Nc2ccc(N3CC4(C3)CN(C3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)C4)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.CC.

What is the InChIKey of 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane?

The InChIKey is UGYIRNNEWANFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N11O4.C2H6/c1-3-19-48-43(60)37-23-49-46(54-42(37)52-39-15-7-30-6-5-29(4-2)41(30)51-39)50-32-8-10-33(11-9-32)56-25-47(26-56)27-57(28-47)34-17-20-55(21-18-34)35-12-13-36-31(22-35)24-58(45(36)62)38-14-16-40(59)53-44(38)61;1-2/h3,7-13,15,22-23,29,34,38H,1,4-6,14,16-21,24-28H2,2H3,(H,48,60)(H,53,59,61)(H2,49,50,51,52,54);1-2H3.

What are the key properties of 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane?

2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane has a molecular weight of 866.08 g/mol, XLogP of 6.29, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane is sourced from PubChem (CID 166143096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).