1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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

C35H45FN8O4S — CID 166465431

IUPAC1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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)N1CCC[C@@H]1c1cnc(N2CCC([C@H]3CCCCS3(=O)=O)CC2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C35H45FN8O4S/c1-3-33(45)44-14-6-7-28(44)25-20-39-34(42-15-10-23(11-16-42)30-8-4-5-18-49(30,46)47)26-21-38-32(19-24(25)26)40-31-9-13-37-35(41-31)43-17-12-29(48-2)27(36)22-43/h3,9,13,19-21,23,27-30H,1,4-8,10-12,14-18,22H2,2H3,(H,37,38,40,41)/t27-,28+,29+,30+/m0/s1
InChIKeyXMOKDIMJDRNIMK-MIPYOGIXSA-N
MW692.86 g/mol
LogP4.76
Rot. Bonds8

About 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 166465431) has the molecular formula C35H45FN8O4S and a molecular weight of 692.86 g/mol. Its IUPAC name is 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 CID166465431
Molecular FormulaC35H45FN8O4S
Molecular Weight692.86 g/mol
Exact Mass692.33
IUPAC Name1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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)N1CCC[C@@H]1c1cnc(N2CCC([C@H]3CCCCS3(=O)=O)CC2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C35H45FN8O4S/c1-3-33(45)44-14-6-7-28(44)25-20-39-34(42-15-10-23(11-16-42)30-8-4-5-18-49(30,46)47)26-21-38-32(19-24(25)26)40-31-9-13-37-35(41-31)43-17-12-29(48-2)27(36)22-43/h3,9,13,19-21,23,27-30H,1,4-8,10-12,14-18,22H2,2H3,(H,37,38,40,41)/t27-,28+,29+,30+/m0/s1
InChIKeyXMOKDIMJDRNIMK-MIPYOGIXSA-N
XLogP4.76
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 166465431) is 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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)N1CCC[C@@H]1c1cnc(N2CCC([C@H]3CCCCS3(=O)=O)CC2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 XMOKDIMJDRNIMK-MIPYOGIXSA-N. The full InChI is InChI=1S/C35H45FN8O4S/c1-3-33(45)44-14-6-7-28(44)25-20-39-34(42-15-10-23(11-16-42)30-8-4-5-18-49(30,46)47)26-21-38-32(19-24(25)26)40-31-9-13-37-35(41-31)43-17-12-29(48-2)27(36)22-43/h3,9,13,19-21,23,27-30H,1,4-8,10-12,14-18,22H2,2H3,(H,37,38,40,41)/t27-,28+,29+,30+/m0/s1.
What are the key properties of 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 692.86 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[1-[4-[(2R)-1,1-dioxothian-2-yl]piperidin-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 166465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).