(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one

C28H35FN6O3 — CID 166549833

IUPAC(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(OC[C@@H]2CCC(=O)N2C)c2cnc(Nc3ccnc(N4CC[C@](C)(O)[C@H](F)C4)n3)cc12
InChIInChI=1S/C28H35FN6O3/c1-17(2)19-6-7-22(38-16-18-5-8-26(36)34(18)4)21-14-31-25(13-20(19)21)32-24-9-11-30-27(33-24)35-12-10-28(3,37)23(29)15-35/h6-7,9,11,13-14,17-18,23,37H,5,8,10,12,15-16H2,1-4H3,(H,30,31,32,33)/t18-,23+,28-/m0/s1
InChIKeyRYJGKTQCHHRVBI-YOMAFEOISA-N
MW522.63 g/mol
LogP4.19
Rot. Bonds7

About (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one

(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 166549833) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one
PubChem CID166549833
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(OC[C@@H]2CCC(=O)N2C)c2cnc(Nc3ccnc(N4CC[C@](C)(O)[C@H](F)C4)n3)cc12
InChIInChI=1S/C28H35FN6O3/c1-17(2)19-6-7-22(38-16-18-5-8-26(36)34(18)4)21-14-31-25(13-20(19)21)32-24-9-11-30-27(33-24)35-12-10-28(3,37)23(29)15-35/h6-7,9,11,13-14,17-18,23,37H,5,8,10,12,15-16H2,1-4H3,(H,30,31,32,33)/t18-,23+,28-/m0/s1
InChIKeyRYJGKTQCHHRVBI-YOMAFEOISA-N
XLogP4.19
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

(3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 166550000
(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
CID 156550597
N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide
CID 170049069
(3S,4R)-3-fluoro-4-methyl-1-[4-[[8-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 167440739
1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
CID 166549939
N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
CID 166549902
(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546956
3-fluoro-1-[4-[[8-(methylamino)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 175575140
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 166546641
N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
CID 166549861
1-[4-[[1-[(2S)-butan-2-yl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
CID 122509943
N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide
CID 170048988

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one (CID 166549833) is (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one is CC(C)c1ccc(OC[C@@H]2CCC(=O)N2C)c2cnc(Nc3ccnc(N4CC[C@](C)(O)[C@H](F)C4)n3)cc12.
What is the InChIKey of (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is RYJGKTQCHHRVBI-YOMAFEOISA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-17(2)19-6-7-22(38-16-18-5-8-26(36)34(18)4)21-14-31-25(13-20(19)21)32-24-9-11-30-27(33-24)35-12-10-28(3,37)23(29)15-35/h6-7,9,11,13-14,17-18,23,37H,5,8,10,12,15-16H2,1-4H3,(H,30,31,32,33)/t18-,23+,28-/m0/s1.
What are the key properties of (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one?
(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 522.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 166549833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).