(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

C27H33FN6O2 — CID 167440739

IUPAC(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
SMILESCC(C)c1ccc(N2CC3(COC3)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C27H33FN6O2/c1-17(2)18-4-5-21(34-13-27(14-34)15-36-16-27)20-11-30-24(10-19(18)20)31-23-6-8-29-25(32-23)33-9-7-26(3,35)22(28)12-33/h4-6,8,10-11,17,22,35H,7,9,12-16H2,1-3H3,(H,29,30,31,32)/t22-,26+/m0/s1
InChIKeyLIOSYLOMTBSJKD-BKMJKUGQSA-N
MW492.60 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 167440739) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167440739
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name(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
SMILESCC(C)c1ccc(N2CC3(COC3)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C27H33FN6O2/c1-17(2)18-4-5-21(34-13-27(14-34)15-36-16-27)20-11-30-24(10-19(18)20)31-23-6-8-29-25(32-23)33-9-7-26(3,35)22(28)12-33/h4-6,8,10-11,17,22,35H,7,9,12-16H2,1-3H3,(H,29,30,31,32)/t22-,26+/m0/s1
InChIKeyLIOSYLOMTBSJKD-BKMJKUGQSA-N
XLogP4.03
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
(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
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
(4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane
CID 156802150
(1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
CID 156550683
(3S,4R)-3-fluoro-1-[4-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 122509956
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
N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156802306
(4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550640
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(N2CC3(COC3)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12.
What is the InChIKey of (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?
The InChIKey is LIOSYLOMTBSJKD-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-17(2)18-4-5-21(34-13-27(14-34)15-36-16-27)20-11-30-24(10-19(18)20)31-23-6-8-29-25(32-23)33-9-7-26(3,35)22(28)12-33/h4-6,8,10-11,17,22,35H,7,9,12-16H2,1-3H3,(H,29,30,31,32)/t22-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167440739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).