4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C31H39FN6O2 — CID 172727617

About 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172727617) has the molecular formula C31H39FN6O2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172727617
• Molecular Formula: C31H39FN6O2
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C([2H])([2H])N1CCC[C@H]1COc1nc2c(c(N3CC4CCC3CN4)n1)CCN(c1cc(O)cc3ccc(F)c(CC)c13)C2
• InChI: InChI=1S/C31H39FN6O2/c1-3-24-26(32)9-6-19-13-23(39)14-28(29(19)24)37-12-10-25-27(17-37)34-31(40-18-22-5-4-11-36(22)2)35-30(25)38-16-20-7-8-21(38)15-33-20/h6,9,13-14,20-22,33,39H,3-5,7-8,10-12,15-18H2,1-2H3/t20?,21?,22-/m0/s1/i2D3
• InChIKey: HIXGMJHAIMJKOE-QQXYDFFISA-N
• XLogP: 4.01
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172727617) is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is [2H]C([2H])([2H])N1CCC[C@H]1COc1nc2c(c(N3CC4CCC3CN4)n1)CCN(c1cc(O)cc3ccc(F)c(CC)c13)C2.

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

The InChIKey is HIXGMJHAIMJKOE-QQXYDFFISA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-3-24-26(32)9-6-19-13-23(39)14-28(29(19)24)37-12-10-25-27(17-37)34-31(40-18-22-5-4-11-36(22)2)35-30(25)38-16-20-7-8-21(38)15-33-20/h6,9,13-14,20-22,33,39H,3-5,7-8,10-12,15-18H2,1-2H3/t20?,21?,22-/m0/s1/i2D3.

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

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 549.71 g/mol, XLogP of 4.01, 7 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-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172727617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).