4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C25H24FN5O — CID 164521872

IUPAC4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)ncnc4c3F)c12
InChIInChI=1S/C25H24FN5O/c1-2-14-4-3-5-15-8-18(32)9-19(21(14)15)23-22(26)24-20(10-27-23)25(29-13-28-24)31-11-16-6-7-17(12-31)30-16/h3-5,8-10,13,16-17,30,32H,2,6-7,11-12H2,1H3/t16-,17+
InChIKeyHOZWLKZKGNWHIJ-CALCHBBNSA-N
MW429.50 g/mol
LogP4.19
Rot. Bonds3

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 164521872) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID164521872
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)ncnc4c3F)c12
InChIInChI=1S/C25H24FN5O/c1-2-14-4-3-5-15-8-18(32)9-19(21(14)15)23-22(26)24-20(10-27-23)25(29-13-28-24)31-11-16-6-7-17(12-31)30-16/h3-5,8-10,13,16-17,30,32H,2,6-7,11-12H2,1H3/t16-,17+
InChIKeyHOZWLKZKGNWHIJ-CALCHBBNSA-N
XLogP4.19
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167301538
4-[2-[[(3aS,7aR,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167300980
5-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521279
tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521914
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535236
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
2-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170052735
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521427
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 170564049
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 163322337
4-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301124

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 164521872) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)ncnc4c3F)c12.
What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is HOZWLKZKGNWHIJ-CALCHBBNSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-2-14-4-3-5-15-8-18(32)9-19(21(14)15)23-22(26)24-20(10-27-23)25(29-13-28-24)31-11-16-6-7-17(12-31)30-16/h3-5,8-10,13,16-17,30,32H,2,6-7,11-12H2,1H3/t16-,17+.
What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 429.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 164521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).