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

C47H51N11O5 — CID 166143081

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

2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 166143081) has the molecular formula C47H51N11O5 and a molecular weight of 850.00 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 166143081
• Molecular Formula: C47H51N11O5
• Molecular Weight: 850.00 g/mol
• Exact Mass: 849.41
• IUPAC Name: 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCC(N4CC5(CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C47H51N11O5/c1-3-20-48-42(60)34-23-49-46(54-41(34)52-37-16-10-29-9-8-28(4-2)40(29)51-37)50-30-11-13-31(14-12-30)55-21-18-32(19-22-55)56-24-47(25-56)26-57(27-47)35-7-5-6-33-39(35)45(63)58(44(33)62)36-15-17-38(59)53-43(36)61/h3,5-7,10-14,16,23,28,32,36H,1,4,8-9,15,17-22,24-27H2,2H3,(H,48,60)(H,53,59,61)(H2,49,50,51,52,54)
• InChIKey: RSYWJLQAMCYNPL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 185.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.00
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 166143081) is 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCC(N4CC5(CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.

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

The InChIKey is RSYWJLQAMCYNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N11O5/c1-3-20-48-42(60)34-23-49-46(54-41(34)52-37-16-10-29-9-8-28(4-2)40(29)51-37)50-30-11-13-31(14-12-30)55-21-18-32(19-22-55)56-24-47(25-56)26-57(27-47)35-7-5-6-33-39(35)45(63)58(44(33)62)36-15-17-38(59)53-43(36)61/h3,5-7,10-14,16,23,28,32,36H,1,4,8-9,15,17-22,24-27H2,2H3,(H,48,60)(H,53,59,61)(H2,49,50,51,52,54).

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

2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 850.00 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 166143081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).