1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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

C32H39FN8O5S — CID 166465847

IUPAC1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C32H39FN8O5S/c1-3-30(42)41-9-4-5-25(41)22-14-36-31(40-16-20(17-40)27-19-46-11-12-47(27,43)44)23-15-35-29(13-21(22)23)37-28-6-8-34-32(38-28)39-10-7-26(45-2)24(33)18-39/h3,6,8,13-15,20,24-27H,1,4-5,7,9-12,16-19H2,2H3,(H,34,35,37,38)/t24-,25?,26+,27?/m0/s1
InChIKeyRAONRJAIHSASJE-CVQKSIGESA-N
MW666.78 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)azetidin-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 166465847) has the molecular formula C32H39FN8O5S and a molecular weight of 666.78 g/mol. Its IUPAC name is 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)azetidin-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 CID166465847
Molecular FormulaC32H39FN8O5S
Molecular Weight666.78 g/mol
Exact Mass666.27
IUPAC Name1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C32H39FN8O5S/c1-3-30(42)41-9-4-5-25(41)22-14-36-31(40-16-20(17-40)27-19-46-11-12-47(27,43)44)23-15-35-29(13-21(22)23)37-28-6-8-34-32(38-28)39-10-7-26(45-2)24(33)18-39/h3,6,8,13-15,20,24-27H,1,4-5,7,9-12,16-19H2,2H3,(H,34,35,37,38)/t24-,25?,26+,27?/m0/s1
InChIKeyRAONRJAIHSASJE-CVQKSIGESA-N
XLogP2.83
TPSA142.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 52.83
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)azetidin-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)azetidin-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)azetidin-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 166465847) is 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)azetidin-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)azetidin-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)C2)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)azetidin-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 RAONRJAIHSASJE-CVQKSIGESA-N. The full InChI is InChI=1S/C32H39FN8O5S/c1-3-30(42)41-9-4-5-25(41)22-14-36-31(40-16-20(17-40)27-19-46-11-12-47(27,43)44)23-15-35-29(13-21(22)23)37-28-6-8-34-32(38-28)39-10-7-26(45-2)24(33)18-39/h3,6,8,13-15,20,24-27H,1,4-5,7,9-12,16-19H2,2H3,(H,34,35,37,38)/t24-,25?,26+,27?/m0/s1.
What are the key properties of 1-[2-[1-[3-(4,4-dioxo-1,4-oxathian-3-yl)azetidin-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)azetidin-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 666.78 g/mol, XLogP of 2.83, 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)azetidin-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 166465847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).