(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C27H34F2N6O3S — CID 156550578

IUPAC(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,37)38)21-12-31-24(11-20(19)21)32-23-7-9-30-25(33-23)34-10-8-26(3,36)27(28,29)16-34/h5-7,9,11-12,17-18,36H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t26-/m1/s1
InChIKeyXQVLROJRESERSK-AREMUKBSSA-N
MW560.67 g/mol
LogP3.97
Rot. Bonds7

About (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550578) has the molecular formula C27H34F2N6O3S and a molecular weight of 560.67 g/mol. Its IUPAC name is (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID156550578
Molecular FormulaC27H34F2N6O3S
Molecular Weight560.67 g/mol
Exact Mass560.24
IUPAC Name(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,37)38)21-12-31-24(11-20(19)21)32-23-7-9-30-25(33-23)34-10-8-26(3,36)27(28,29)16-34/h5-7,9,11-12,17-18,36H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t26-/m1/s1
InChIKeyXQVLROJRESERSK-AREMUKBSSA-N
XLogP3.97
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550578) is (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12.
What is the InChIKey of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is XQVLROJRESERSK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,37)38)21-12-31-24(11-20(19)21)32-23-7-9-30-25(33-23)34-10-8-26(3,36)27(28,29)16-34/h5-7,9,11-12,17-18,36H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t26-/m1/s1.
What are the key properties of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 560.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).