4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C31H30F2N6O2 — CID 172771583

About 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172771583) has the molecular formula C31H30F2N6O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172771583
• Molecular Formula: C31H30F2N6O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.27
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@H]1CCCN1C([2H])([2H])[2H]
• InChI: InChI=1S/C31H30F2N6O2/c1-3-22-25(32)9-6-17-11-21(40)12-23(26(17)22)28-27(33)29-24(14-35-28)30(39-15-18-7-8-19(39)13-34-18)37-31(36-29)41-16-20-5-4-10-38(20)2/h1,6,9,11-12,14,18-20,34,40H,4-5,7-8,10,13,15-16H2,2H3/t18?,19?,20-/m0/s1/i2D3,16D2
• InChIKey: NAHLGLIJGVSGND-ZHLSONJLSA-N
• XLogP: 4.22
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172771583) is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is [2H]C([2H])(Oc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@H]1CCCN1C([2H])([2H])[2H].

What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is NAHLGLIJGVSGND-ZHLSONJLSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-3-22-25(32)9-6-17-11-21(40)12-23(26(17)22)28-27(33)29-24(14-35-28)30(39-15-18-7-8-19(39)13-34-18)37-31(36-29)41-16-20-5-4-10-38(20)2/h1,6,9,11-12,14,18-20,34,40H,4-5,7-8,10,13,15-16H2,2H3/t18?,19?,20-/m0/s1/i2D3,16D2.

What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 561.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172771583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).