3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

C49H50F2N10O4 — CID 169228873

About 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169228873) has the molecular formula C49H50F2N10O4 and a molecular weight of 881.00 g/mol. Its IUPAC name is 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169228873
• Molecular Formula: C49H50F2N10O4
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.40
• IUPAC Name: 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(CNc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C49H50F2N10O4/c1-3-32-37(50)11-7-28-19-31(62)20-35(40(28)32)43-41(51)44-36(22-53-43)46(61-23-29-8-9-30(24-61)54-29)57-48(56-44)65-26-49(15-16-49)25-60-17-13-27(14-18-60)21-52-38-6-4-5-33-42(58-59(2)45(33)38)34-10-12-39(63)55-47(34)64/h1,4-7,11,19-20,22,27,29-30,34,52,54,62H,8-10,12-18,21,23-26H2,2H3,(H,55,63,64)
• InChIKey: IIXQBSSESNXXAH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169228873) is 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(CNc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is IIXQBSSESNXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N10O4/c1-3-32-37(50)11-7-28-19-31(62)20-35(40(28)32)43-41(51)44-36(22-53-43)46(61-23-29-8-9-30(24-61)54-29)57-48(56-44)65-26-49(15-16-49)25-60-17-13-27(14-18-60)21-52-38-6-4-5-33-42(58-59(2)45(33)38)34-10-12-39(63)55-47(34)64/h1,4-7,11,19-20,22,27,29-30,34,52,54,62H,8-10,12-18,21,23-26H2,2H3,(H,55,63,64).

What are the key properties of 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 881.00 g/mol, XLogP of 6.14, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169228873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).