2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol

C29H40FN7O4S — CID 156549935

IUPAC2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OCCO)[C@H](F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40FN7O4S/c1-5-42(39,40)17-20-15-37(19(20)4)28-23-14-32-27(12-21(23)22(13-33-28)18(2)3)34-26-6-8-31-29(35-26)36-9-7-25(24(30)16-36)41-11-10-38/h6,8,12-14,18-20,24-25,38H,5,7,9-11,15-17H2,1-4H3,(H,31,32,34,35)/t19-,20-,24-,25+/m1/s1
InChIKeyHNVYQULYTFIQMX-OUYJLQGDSA-N
MW601.75 g/mol
LogP3.47
Rot. Bonds11

About 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol

2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol (PubChem CID 156549935) has the molecular formula C29H40FN7O4S and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
PubChem CID156549935
Molecular FormulaC29H40FN7O4S
Molecular Weight601.75 g/mol
Exact Mass601.28
IUPAC Name2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OCCO)[C@H](F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40FN7O4S/c1-5-42(39,40)17-20-15-37(19(20)4)28-23-14-32-27(12-21(23)22(13-33-28)18(2)3)34-26-6-8-31-29(35-26)36-9-7-25(24(30)16-36)41-11-10-38/h6,8,12-14,18-20,24-25,38H,5,7,9-11,15-17H2,1-4H3,(H,31,32,34,35)/t19-,20-,24-,25+/m1/s1
InChIKeyHNVYQULYTFIQMX-OUYJLQGDSA-N
XLogP3.47
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol (CID 156549935) is 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol is CCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OCCO)[C@H](F)C5)n4)ncc23)[C@@H]1C.
What is the InChIKey of 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The InChIKey is HNVYQULYTFIQMX-OUYJLQGDSA-N. The full InChI is InChI=1S/C29H40FN7O4S/c1-5-42(39,40)17-20-15-37(19(20)4)28-23-14-32-27(12-21(23)22(13-33-28)18(2)3)34-26-6-8-31-29(35-26)36-9-7-25(24(30)16-36)41-11-10-38/h6,8,12-14,18-20,24-25,38H,5,7,9-11,15-17H2,1-4H3,(H,31,32,34,35)/t19-,20-,24-,25+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol has a molecular weight of 601.75 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol is sourced from PubChem (CID 156549935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).