N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide

C29H40FN7O3S — CID 170048998

IUPACN-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OC)C(F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40FN7O3S/c1-7-41(38,39)35(5)25-17-37(19(25)4)24-9-8-20(18(2)3)21-14-28(32-15-22(21)24)33-27-10-12-31-29(34-27)36-13-11-26(40-6)23(30)16-36/h8-10,12,14-15,18-19,23,25-26H,7,11,13,16-17H2,1-6H3,(H,31,32,33,34)/t19-,23?,25+,26?/m1/s1
InChIKeyHDVOANDRPBQRBP-YETDZOFISA-N
MW585.75 g/mol
LogP4.31
Rot. Bonds9

About N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide

N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide (PubChem CID 170048998) has the molecular formula C29H40FN7O3S and a molecular weight of 585.75 g/mol. Its IUPAC name is N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
PubChem CID170048998
Molecular FormulaC29H40FN7O3S
Molecular Weight585.75 g/mol
Exact Mass585.29
IUPAC NameN-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OC)C(F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40FN7O3S/c1-7-41(38,39)35(5)25-17-37(19(25)4)24-9-8-20(18(2)3)21-14-28(32-15-22(21)24)33-27-10-12-31-29(34-27)36-13-11-26(40-6)23(30)16-36/h8-10,12,14-15,18-19,23,25-26H,7,11,13,16-17H2,1-6H3,(H,31,32,33,34)/t19-,23?,25+,26?/m1/s1
InChIKeyHDVOANDRPBQRBP-YETDZOFISA-N
XLogP4.31
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide with MolForge

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Related Compounds

(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570
CID 174037888
CID 174037888
2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
CID 156538458
(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
N-[2-[(3R,4S)-3-fluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156550635
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-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 166546561
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156549896
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
CID 156802196
CID 156802196
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 166546641
N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
CID 166549902

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide (CID 170048998) is N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OC)C(F)C5)n4)ncc23)[C@@H]1C.
What is the InChIKey of N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide?
The InChIKey is HDVOANDRPBQRBP-YETDZOFISA-N. The full InChI is InChI=1S/C29H40FN7O3S/c1-7-41(38,39)35(5)25-17-37(19(25)4)24-9-8-20(18(2)3)21-14-28(32-15-22(21)24)33-27-10-12-31-29(34-27)36-13-11-26(40-6)23(30)16-36/h8-10,12,14-15,18-19,23,25-26H,7,11,13,16-17H2,1-6H3,(H,31,32,33,34)/t19-,23?,25+,26?/m1/s1.
What are the key properties of N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide?
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide has a molecular weight of 585.75 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 170048998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).