2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane

C45H57N9O4 — CID 171098652

About 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane

2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane (PubChem CID 171098652) has the molecular formula C45H57N9O4 and a molecular weight of 788.01 g/mol. Its IUPAC name is 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane
• PubChem CID: 171098652
• Molecular Formula: C45H57N9O4
• Molecular Weight: 788.01 g/mol
• Exact Mass: 787.45
• IUPAC Name: 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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(N3CCC(CNCCOc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.CC
• InChI: InChI=1S/C43H51N9O4.C2H6/c1-3-21-45-41(54)36-27-46-43(51-40(36)49-37-17-9-31-6-5-29(4-2)39(31)48-37)47-32-10-12-33(13-11-32)52-23-19-28(20-24-52)26-44-22-25-56-34-14-7-30(8-15-34)35-16-18-38(53)50-42(35)55;1-2/h3,7-15,17,27-29,35,44H,1,4-6,16,18-26H2,2H3,(H,45,54)(H,50,53,55)(H2,46,47,48,49,51);1-2H3
• InChIKey: KYKPBCKHXMIJFV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 162.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.01
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide;ethane (CID 171098652) is 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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(N3CCC(CNCCOc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.CC.

What is the InChIKey of 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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 KYKPBCKHXMIJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O4.C2H6/c1-3-21-45-41(54)36-27-46-43(51-40(36)49-37-17-9-31-6-5-29(4-2)39(31)48-37)47-32-10-12-33(13-11-32)52-23-19-28(20-24-52)26-44-22-25-56-34-14-7-30(8-15-34)35-16-18-38(53)50-42(35)55;1-2/h3,7-15,17,27-29,35,44H,1,4-6,16,18-26H2,2H3,(H,45,54)(H,50,53,55)(H2,46,47,48,49,51);1-2H3.

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

2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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 788.01 g/mol, XLogP of 7.15, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethylamino]methyl]piperidin-1-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 171098652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).