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

C25H21F2N5O2 — CID 171786113

IUPAC(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(C)nc4c3F)c12
InChIInChI=1S/C25H21F2N5O2/c1-3-15-18(26)5-4-12-6-14(33)8-16(20(12)15)22-21(27)23-17(9-28-22)24(30-11(2)29-23)32-10-13-7-19(32)25(34)31-13/h4-6,8-9,13,19,33H,3,7,10H2,1-2H3,(H,31,34)/t13-,19-/m1/s1
InChIKeyRMHUZKDTTFHGLI-BFUOFWGJSA-N
MW461.47 g/mol
LogP3.78
Rot. Bonds3

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

(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 171786113) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID171786113
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(C)nc4c3F)c12
InChIInChI=1S/C25H21F2N5O2/c1-3-15-18(26)5-4-12-6-14(33)8-16(20(12)15)22-21(27)23-17(9-28-22)24(30-11(2)29-23)32-10-13-7-19(32)25(34)31-13/h4-6,8-9,13,19,33H,3,7,10H2,1-2H3,(H,31,34)/t13-,19-/m1/s1
InChIKeyRMHUZKDTTFHGLI-BFUOFWGJSA-N
XLogP3.78
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 171786492
5-ethyl-6-fluoro-4-(8-fluoro-2-methyl-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 171786241
5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171786603
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177108010
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 171786113) is (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(C)nc4c3F)c12.
What is the InChIKey of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is RMHUZKDTTFHGLI-BFUOFWGJSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-3-15-18(26)5-4-12-6-14(33)8-16(20(12)15)22-21(27)23-17(9-28-22)24(30-11(2)29-23)32-10-13-7-19(32)25(34)31-13/h4-6,8-9,13,19,33H,3,7,10H2,1-2H3,(H,31,34)/t13-,19-/m1/s1.
What are the key properties of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 461.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 171786113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).