1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

C33H41FN8O5S — CID 166465486

IUPAC1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2CC(C3COCCS3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C33H41FN8O5S/c1-4-31(43)41-10-5-6-26(41)22-15-37-32(42-17-24(20(42)2)28-19-47-12-13-48(28,44)45)23-16-36-30(14-21(22)23)38-29-7-9-35-33(39-29)40-11-8-27(46-3)25(34)18-40/h4,7,9,14-16,20,24-28H,1,5-6,8,10-13,17-19H2,2-3H3,(H,35,36,38,39)/t20?,24?,25-,26?,27+,28?/m0/s1
InChIKeyPYIXXBRGIZTILL-ONKYJTQJSA-N
MW680.81 g/mol
LogP3.21
Rot. Bonds8

About 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465486) has the molecular formula C33H41FN8O5S and a molecular weight of 680.81 g/mol. Its IUPAC name is 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465486
Molecular FormulaC33H41FN8O5S
Molecular Weight680.81 g/mol
Exact Mass680.29
IUPAC Name1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2CC(C3COCCS3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C33H41FN8O5S/c1-4-31(43)41-10-5-6-26(41)22-15-37-32(42-17-24(20(42)2)28-19-47-12-13-48(28,44)45)23-16-36-30(14-21(22)23)38-29-7-9-35-33(39-29)40-11-8-27(46-3)25(34)18-40/h4,7,9,14-16,20,24-28H,1,5-6,8,10-13,17-19H2,2-3H3,(H,35,36,38,39)/t20?,24?,25-,26?,27+,28?/m0/s1
InChIKeyPYIXXBRGIZTILL-ONKYJTQJSA-N
XLogP3.21
TPSA142.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465486) is 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cnc(N2CC(C3COCCS3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PYIXXBRGIZTILL-ONKYJTQJSA-N. The full InChI is InChI=1S/C33H41FN8O5S/c1-4-31(43)41-10-5-6-26(41)22-15-37-32(42-17-24(20(42)2)28-19-47-12-13-48(28,44)45)23-16-36-30(14-21(22)23)38-29-7-9-35-33(39-29)40-11-8-27(46-3)25(34)18-40/h4,7,9,14-16,20,24-28H,1,5-6,8,10-13,17-19H2,2-3H3,(H,35,36,38,39)/t20?,24?,25-,26?,27+,28?/m0/s1.
What are the key properties of 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 680.81 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)-2-methylazetidin-1-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).