3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one

C29H32FN7O2 — CID 170050555

IUPAC3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one
SMILESCC(C)c1ccc(N2CC(c3ccc[nH]c3=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12
InChIInChI=1S/C29H32FN7O2/c1-17(2)19-5-6-24(37-14-18(15-37)20-4-3-9-31-28(20)39)22-13-33-27(12-21(19)22)34-26-7-10-32-29(35-26)36-11-8-25(38)23(30)16-36/h3-7,9-10,12-13,17-18,23,25,38H,8,11,14-16H2,1-2H3,(H,31,39)(H,32,33,34,35)
InChIKeyAETWWHLQYRFBBC-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.09
Rot. Bonds6

About 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one

3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one (PubChem CID 170050555) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one
PubChem CID170050555
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one
SMILESCC(C)c1ccc(N2CC(c3ccc[nH]c3=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12
InChIInChI=1S/C29H32FN7O2/c1-17(2)19-5-6-24(37-14-18(15-37)20-4-3-9-31-28(20)39)22-13-33-27(12-21(19)22)34-26-7-10-32-29(35-26)36-11-8-25(38)23(30)16-36/h3-7,9-10,12-13,17-18,23,25,38H,8,11,14-16H2,1-2H3,(H,31,39)(H,32,33,34,35)
InChIKeyAETWWHLQYRFBBC-UHFFFAOYSA-N
XLogP4.09
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

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
1-[4-[[8-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
CID 170048989
3-fluoro-1-[4-[[8-(methylamino)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 175575140
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550648
(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
(3R,4S)-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156549864
1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 166547078
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
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156802262
4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
CID 167440710
(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156549911

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one (CID 170050555) is 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one is CC(C)c1ccc(N2CC(c3ccc[nH]c3=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12.
What is the InChIKey of 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one?
The InChIKey is AETWWHLQYRFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-17(2)19-5-6-24(37-14-18(15-37)20-4-3-9-31-28(20)39)22-13-33-27(12-21(19)22)34-26-7-10-32-29(35-26)36-11-8-25(38)23(30)16-36/h3-7,9-10,12-13,17-18,23,25,38H,8,11,14-16H2,1-2H3,(H,31,39)(H,32,33,34,35).
What are the key properties of 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one?
3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one has a molecular weight of 529.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 170050555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).