7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine

C26H31FN8O2S — CID 123597423

IUPAC7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCCCN(C)S(=O)N=C(/C=C\C=C\C(=O)c1c[nH]c2ncc(-c3cnc(N4CCCC4)nc3)nc12)C(C)F
InChIInChI=1S/C26H31FN8O2S/c1-4-11-34(3)38(37)33-21(18(2)27)9-5-6-10-23(36)20-16-28-25-24(20)32-22(17-29-25)19-14-30-26(31-15-19)35-12-7-8-13-35/h5-6,9-10,14-18H,4,7-8,11-13H2,1-3H3,(H,28,29)/b9-5-,10-6+,33-21?
InChIKeyBWTYKYRNDMMRCL-CQLUUXITSA-N
MW538.65 g/mol
LogP4.03
Rot. Bonds11

About 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine

7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 123597423) has the molecular formula C26H31FN8O2S and a molecular weight of 538.65 g/mol. Its IUPAC name is 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID123597423
Molecular FormulaC26H31FN8O2S
Molecular Weight538.65 g/mol
Exact Mass538.23
IUPAC Name7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCCCN(C)S(=O)N=C(/C=C\C=C\C(=O)c1c[nH]c2ncc(-c3cnc(N4CCCC4)nc3)nc12)C(C)F
InChIInChI=1S/C26H31FN8O2S/c1-4-11-34(3)38(37)33-21(18(2)27)9-5-6-10-23(36)20-16-28-25-24(20)32-22(17-29-25)19-14-30-26(31-15-19)35-12-7-8-13-35/h5-6,9-10,14-18H,4,7-8,11-13H2,1-3H3,(H,28,29)/b9-5-,10-6+,33-21?
InChIKeyBWTYKYRNDMMRCL-CQLUUXITSA-N
XLogP4.03
TPSA120.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-Tert-Butyl-2-(5,6,7,8-Tetrahydroimidazo[1,5-A]pyridin-1-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71280008
2-(4-fluorophenyl)-N-(6-methyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766920
(E)-2-cyano-3-[5-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-pyridinyl]-N,N-dimethylprop-2-enamide
CID 71014207
US9617258, Example 251
CID 118115517
US9617258, Example 247
CID 118115787
US9617258, Example 244
CID 118115824
US9617258, Example 291
CID 118115940
US9617258, Example 320
CID 118115941
US9617258, Example 255
CID 118116043
US9617258, Example 237
CID 118116101
US9617258, Example 282
CID 118133365
N-(4-methyl-3-pyridinyl)-2-(3-phenylpyrrolidin-1-yl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 70690441

Frequently Asked Questions

What is the IUPAC name of 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine (CID 123597423) is 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine is CCCN(C)S(=O)N=C(/C=C\C=C\C(=O)c1c[nH]c2ncc(-c3cnc(N4CCCC4)nc3)nc12)C(C)F.
What is the InChIKey of 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is BWTYKYRNDMMRCL-CQLUUXITSA-N. The full InChI is InChI=1S/C26H31FN8O2S/c1-4-11-34(3)38(37)33-21(18(2)27)9-5-6-10-23(36)20-16-28-25-24(20)32-22(17-29-25)19-14-30-26(31-15-19)35-12-7-8-13-35/h5-6,9-10,14-18H,4,7-8,11-13H2,1-3H3,(H,28,29)/b9-5-,10-6+,33-21?.
What are the key properties of 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 538.65 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,4Z)-7-fluoro-6-[methyl(propyl)sulfinamoyl]iminoocta-2,4-dienoyl]-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 123597423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).