3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide

C49H52FN11O5 — CID 170280323

About 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide

3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide (PubChem CID 170280323) has the molecular formula C49H52FN11O5 and a molecular weight of 894.02 g/mol. Its IUPAC name is 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide
• PubChem CID: 170280323
• Molecular Formula: C49H52FN11O5
• Molecular Weight: 894.02 g/mol
• Exact Mass: 893.41
• IUPAC Name: 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide
• SMILES: C#Cc1cccc2cc(N)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCC(=O)N(C)CCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
• InChI: InChI=1S/C49H52FN11O5/c1-3-28-7-4-8-29-21-30(51)22-35(42(28)29)44-43(50)45-36(23-53-44)46(60-24-31-12-13-32(25-60)54-31)57-49(56-45)66-27-33-9-6-18-59(33)19-16-41(63)58(2)20-17-52-38-11-5-10-34-37(38)26-61(48(34)65)39-14-15-40(62)55-47(39)64/h1,4-5,7-8,10-11,21-23,31-33,39,52,54H,6,9,12-20,24-27,51H2,2H3,(H,55,62,64)/t31?,32?,33-,39?/m0/s1
• InChIKey: DOENUGXBWKMAAE-ARVBENQPSA-N
• XLogP: 4.05
• TPSA: 191.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.02
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide (CID 170280323) is 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide is C#Cc1cccc2cc(N)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCC(=O)N(C)CCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12.

What is the InChIKey of 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The InChIKey is DOENUGXBWKMAAE-ARVBENQPSA-N. The full InChI is InChI=1S/C49H52FN11O5/c1-3-28-7-4-8-29-21-30(51)22-35(42(28)29)44-43(50)45-36(23-53-44)46(60-24-31-12-13-32(25-60)54-31)57-49(56-45)66-27-33-9-6-18-59(33)19-16-41(63)58(2)20-17-52-38-11-5-10-34-37(38)26-61(48(34)65)39-14-15-40(62)55-47(39)64/h1,4-5,7-8,10-11,21-23,31-33,39,52,54H,6,9,12-20,24-27,51H2,2H3,(H,55,62,64)/t31?,32?,33-,39?/m0/s1.

What are the key properties of 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide?

3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide has a molecular weight of 894.02 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 170280323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).