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

C45H53FN10O4 — CID 177318562

About 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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 177318562) has the molecular formula C45H53FN10O4 and a molecular weight of 816.98 g/mol. Its IUPAC name is 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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: 177318562
• Molecular Formula: C45H53FN10O4
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.42
• IUPAC Name: 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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(CN4CCC(Oc5ccc(NC6CCC(=O)NC6=O)cc5F)C4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C45H53FN10O4/c1-3-20-47-43(58)35-25-48-45(54-42(35)52-39-15-7-30-6-5-29(4-2)41(30)51-39)50-31-8-11-33(12-9-31)56-22-17-28(18-23-56)26-55-21-19-34(27-55)60-38-14-10-32(24-36(38)46)49-37-13-16-40(57)53-44(37)59/h3,7-12,14-15,24-25,28-29,34,37,49H,1,4-6,13,16-23,26-27H2,2H3,(H,47,58)(H,53,57,59)(H2,48,50,51,52,54)
• InChIKey: JMTCYBINNOWFME-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 165.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]piperidin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 177318562) is 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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(CN4CCC(Oc5ccc(NC6CCC(=O)NC6=O)cc5F)C4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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 JMTCYBINNOWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53FN10O4/c1-3-20-47-43(58)35-25-48-45(54-42(35)52-39-15-7-30-6-5-29(4-2)41(30)51-39)50-31-8-11-33(12-9-31)56-22-17-28(18-23-56)26-55-21-19-34(27-55)60-38-14-10-32(24-36(38)46)49-37-13-16-40(57)53-44(37)59/h3,7-12,14-15,24-25,28-29,34,37,49H,1,4-6,13,16-23,26-27H2,2H3,(H,47,58)(H,53,57,59)(H2,48,50,51,52,54).

What are the key properties of 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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 816.98 g/mol, XLogP of 6.44, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenoxy]pyrrolidin-1-yl]methyl]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 177318562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).