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

C27H34FN7O3S — CID 170048989

IUPAC1-[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
SMILESCC(C)c1ccc(N2CC(N3CCCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12
InChIInChI=1S/C27H34FN7O3S/c1-17(2)19-4-5-23(34-14-18(15-34)35-9-3-11-39(35,37)38)21-13-30-26(12-20(19)21)31-25-6-8-29-27(32-25)33-10-7-24(36)22(28)16-33/h4-6,8,12-13,17-18,22,24,36H,3,7,9-11,14-16H2,1-2H3,(H,29,30,31,32)
InChIKeyZCKYOBPAPSJPQN-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.03
Rot. Bonds6

About 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

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 (PubChem CID 170048989) has the molecular formula C27H34FN7O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170048989
Molecular FormulaC27H34FN7O3S
Molecular Weight555.68 g/mol
Exact Mass555.24
IUPAC Name1-[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
SMILESCC(C)c1ccc(N2CC(N3CCCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12
InChIInChI=1S/C27H34FN7O3S/c1-17(2)19-4-5-23(34-14-18(15-34)35-9-3-11-39(35,37)38)21-13-30-26(12-20(19)21)31-25-6-8-29-27(32-25)33-10-7-24(36)22(28)16-33/h4-6,8,12-13,17-18,22,24,36H,3,7,9-11,14-16H2,1-2H3,(H,29,30,31,32)
InChIKeyZCKYOBPAPSJPQN-UHFFFAOYSA-N
XLogP3.03
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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
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
(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
2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate
CID 166547052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(N2CC(N3CCCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc12.
What is the InChIKey of 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?
The InChIKey is ZCKYOBPAPSJPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3S/c1-17(2)19-4-5-23(34-14-18(15-34)35-9-3-11-39(35,37)38)21-13-30-26(12-20(19)21)31-25-6-8-29-27(32-25)33-10-7-24(36)22(28)16-33/h4-6,8,12-13,17-18,22,24,36H,3,7,9-11,14-16H2,1-2H3,(H,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 555.68 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170048989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).