1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C53H57ClF2N10O5 — CID 171484846

About 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171484846) has the molecular formula C53H57ClF2N10O5 and a molecular weight of 987.55 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171484846
• Molecular Formula: C53H57ClF2N10O5
• Molecular Weight: 987.55 g/mol
• Exact Mass: 986.42
• IUPAC Name: 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CCCC7CCN(C(=O)c8ccc(Cl)c(N9CCC(=O)NC9=O)c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H57ClF2N10O5/c1-2-38-42(55)10-6-33-24-37(67)26-39(45(33)38)47-46(56)48-40(27-57-47)49(65-28-35-7-8-36(29-65)58-35)61-51(60-48)71-31-53(14-15-53)30-63-22-20-62(21-23-63)16-3-4-32-11-17-64(18-12-32)50(69)34-5-9-41(54)43(25-34)66-19-13-44(68)59-52(66)70/h1,5-6,9-10,24-27,32,35-36,58,67H,3-4,7-8,11-23,28-31H2,(H,59,68,70)
• InChIKey: HXBIALWLGNKVQB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.55
LogP ≤ 5	6.96
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-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171484846) is 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CCCC7CCN(C(=O)c8ccc(Cl)c(N9CCC(=O)NC9=O)c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is HXBIALWLGNKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57ClF2N10O5/c1-2-38-42(55)10-6-33-24-37(67)26-39(45(33)38)47-46(56)48-40(27-57-47)49(65-28-35-7-8-36(29-65)58-35)61-51(60-48)71-31-53(14-15-53)30-63-22-20-62(21-23-63)16-3-4-32-11-17-64(18-12-32)50(69)34-5-9-41(54)43(25-34)66-19-13-44(68)59-52(66)70/h1,5-6,9-10,24-27,32,35-36,58,67H,3-4,7-8,11-23,28-31H2,(H,59,68,70).

What are the key properties of 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 987.55 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[4-[3-[4-[[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]piperazin-1-yl]propyl]piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171484846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).