3,3-difluoro-4-methyl-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

C28H36F2N6O3S — CID 156538974

IUPAC3,3-difluoro-4-methyl-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
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C28H36F2N6O3S/c1-17(2)20-6-7-23(36-14-19(18(36)3)15-40(5,38)39)22-13-32-25(12-21(20)22)33-24-8-10-31-26(34-24)35-11-9-27(4,37)28(29,30)16-35/h6-8,10,12-13,17-19,37H,9,11,14-16H2,1-5H3,(H,31,32,33,34)/t18-,19-,27?/m1/s1
InChIKeySJGXEVHENYNTFT-RRKGKTDMSA-N
MW574.70 g/mol
LogP4.36
Rot. Bonds7

About 3,3-difluoro-4-methyl-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

3,3-difluoro-4-methyl-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 (PubChem CID 156538974) has the molecular formula C28H36F2N6O3S and a molecular weight of 574.70 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-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.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-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
PubChem CID156538974
Molecular FormulaC28H36F2N6O3S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Name3,3-difluoro-4-methyl-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
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C28H36F2N6O3S/c1-17(2)20-6-7-23(36-14-19(18(36)3)15-40(5,38)39)22-13-32-25(12-21(20)22)33-24-8-10-31-26(34-24)35-11-9-27(4,37)28(29,30)16-35/h6-8,10,12-13,17-19,37H,9,11,14-16H2,1-5H3,(H,31,32,33,34)/t18-,19-,27?/m1/s1
InChIKeySJGXEVHENYNTFT-RRKGKTDMSA-N
XLogP4.36
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-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?
The IUPAC name of 3,3-difluoro-4-methyl-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 156538974) is 3,3-difluoro-4-methyl-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.
What is the SMILES notation for 3,3-difluoro-4-methyl-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?
The canonical SMILES for 3,3-difluoro-4-methyl-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 is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)C(F)(F)C4)n3)cc12.
What is the InChIKey of 3,3-difluoro-4-methyl-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?
The InChIKey is SJGXEVHENYNTFT-RRKGKTDMSA-N. The full InChI is InChI=1S/C28H36F2N6O3S/c1-17(2)20-6-7-23(36-14-19(18(36)3)15-40(5,38)39)22-13-32-25(12-21(20)22)33-24-8-10-31-26(34-24)35-11-9-27(4,37)28(29,30)16-35/h6-8,10,12-13,17-19,37H,9,11,14-16H2,1-5H3,(H,31,32,33,34)/t18-,19-,27?/m1/s1.
What are the key properties of 3,3-difluoro-4-methyl-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?
3,3-difluoro-4-methyl-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 has a molecular weight of 574.70 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-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 is sourced from PubChem (CID 156538974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).