1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C55H61ClF2N10O5 — CID 171485034

About 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485034) has the molecular formula C55H61ClF2N10O5 and a molecular weight of 1015.61 g/mol. Its IUPAC name is 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485034
• Molecular Formula: C55H61ClF2N10O5
• Molecular Weight: 1015.61 g/mol
• Exact Mass: 1014.45
• IUPAC Name: 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H61ClF2N10O5/c1-3-40-44(57)9-5-35-24-39(69)26-41(47(35)40)49-48(58)50-42(27-59-49)51(67-30-37-6-7-38(31-67)60-37)63-53(62-50)73-32-33(2)28-64-20-22-65(23-21-64)29-34-10-13-55(14-11-34)15-18-66(19-16-55)52(71)36-4-8-43(56)45(25-36)68-17-12-46(70)61-54(68)72/h1,4-5,8-9,24-27,33-34,37-38,60,69H,6-7,10-23,28-32H2,2H3,(H,61,70,72)/t33-,37?,38?/m1/s1
• InChIKey: XQADATCWOWHIQV-MDRQQBPOSA-N
• XLogP: 7.60
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.61
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171485034) is 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is XQADATCWOWHIQV-MDRQQBPOSA-N. The full InChI is InChI=1S/C55H61ClF2N10O5/c1-3-40-44(57)9-5-35-24-39(69)26-41(47(35)40)49-48(58)50-42(27-59-49)51(67-30-37-6-7-38(31-67)60-37)63-53(62-50)73-32-33(2)28-64-20-22-65(23-21-64)29-34-10-13-55(14-11-34)15-18-66(19-16-55)52(71)36-4-8-43(56)45(25-36)68-17-12-46(70)61-54(68)72/h1,4-5,8-9,24-27,33-34,37-38,60,69H,6-7,10-23,28-32H2,2H3,(H,61,70,72)/t33-,37?,38?/m1/s1.

What are the key properties of 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1015.61 g/mol, XLogP of 7.60, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[9-[[4-[(2R)-3-[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]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).