4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C25H23F2N5O — CID 167240910

IUPAC4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(C)nc4c3F)c12
InChIInChI=1S/C25H23F2N5O/c1-3-17-20(26)5-4-13-6-16(33)8-18(21(13)17)23-22(27)24-19(10-29-23)25(31-12(2)30-24)32-11-14-7-15(32)9-28-14/h4-6,8,10,14-15,28,33H,3,7,9,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyRTLWLHCJWXKUBZ-HUUCEWRRSA-N
MW447.49 g/mol
LogP4.25
Rot. Bonds3

About 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 167240910) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID167240910
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(C)nc4c3F)c12
InChIInChI=1S/C25H23F2N5O/c1-3-17-20(26)5-4-13-6-16(33)8-18(21(13)17)23-22(27)24-19(10-29-23)25(31-12(2)30-24)32-11-14-7-15(32)9-28-14/h4-6,8,10,14-15,28,33H,3,7,9,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyRTLWLHCJWXKUBZ-HUUCEWRRSA-N
XLogP4.25
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 167240910) is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(C)nc4c3F)c12.
What is the InChIKey of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is RTLWLHCJWXKUBZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-3-17-20(26)5-4-13-6-16(33)8-18(21(13)17)23-22(27)24-19(10-29-23)25(31-12(2)30-24)32-11-14-7-15(32)9-28-14/h4-6,8,10,14-15,28,33H,3,7,9,11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 447.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167240910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).