6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C28H32FN5O4 — CID 171650887

IUPAC6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H]5CCN5C)nc(N5CCCOCC5)c4C3=O)c12
InChIInChI=1S/C28H32FN5O4/c1-3-20-21(29)6-5-17-13-19(35)14-23(24(17)20)34-15-22-25(27(34)36)26(33-8-4-11-37-12-10-33)31-28(30-22)38-16-18-7-9-32(18)2/h5-6,13-14,18,35H,3-4,7-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyFRGHKINULXMEQK-SFHVURJKSA-N
MW521.59 g/mol
LogP3.51
Rot. Bonds6

About 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650887) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID171650887
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H]5CCN5C)nc(N5CCCOCC5)c4C3=O)c12
InChIInChI=1S/C28H32FN5O4/c1-3-20-21(29)6-5-17-13-19(35)14-23(24(17)20)34-15-22-25(27(34)36)26(33-8-4-11-37-12-10-33)31-28(30-22)38-16-18-7-9-32(18)2/h5-6,13-14,18,35H,3-4,7-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyFRGHKINULXMEQK-SFHVURJKSA-N
XLogP3.51
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650750
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650544
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650659
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650697
2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650658
4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203166
4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203429
4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203357
2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203276
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650587
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650770
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650453

Frequently Asked Questions

What is the IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650887) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H]5CCN5C)nc(N5CCCOCC5)c4C3=O)c12.
What is the InChIKey of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is FRGHKINULXMEQK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-3-20-21(29)6-5-17-13-19(35)14-23(24(17)20)34-15-22-25(27(34)36)26(33-8-4-11-37-12-10-33)31-28(30-22)38-16-18-7-9-32(18)2/h5-6,13-14,18,35H,3-4,7-12,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 521.59 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylazetidin-2-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).