[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C18H20FN5O2S — CID 166978490

IUPAC[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESC=N/C=C(F)\C=C(/C)CNc1nc(C(=O)N2CC[C@H](O)C2)c2sccc2n1
InChIInChI=1S/C18H20FN5O2S/c1-11(7-12(19)9-20-2)8-21-18-22-14-4-6-27-16(14)15(23-18)17(26)24-5-3-13(25)10-24/h4,6-7,9,13,25H,2-3,5,8,10H2,1H3,(H,21,22,23)/b11-7+,12-9+/t13-/m0/s1
InChIKeyVEDIZZFTFMIRGX-UNXJIHCLSA-N
MW389.46 g/mol
LogP2.77
Rot. Bonds6

About [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 166978490) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID166978490
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESC=N/C=C(F)\C=C(/C)CNc1nc(C(=O)N2CC[C@H](O)C2)c2sccc2n1
InChIInChI=1S/C18H20FN5O2S/c1-11(7-12(19)9-20-2)8-21-18-22-14-4-6-27-16(14)15(23-18)17(26)24-5-3-13(25)10-24/h4,6-7,9,13,25H,2-3,5,8,10H2,1H3,(H,21,22,23)/b11-7+,12-9+/t13-/m0/s1
InChIKeyVEDIZZFTFMIRGX-UNXJIHCLSA-N
XLogP2.77
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 142540327
azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 142540064
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 142540161
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-piperidin-1-ylmethanone;2-cyclopropyl-1-[2-(1-phenylethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone;methane
CID 163470828
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-iodothiophen-2-yl)methanone
CID 126983180
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
[4-(ethylamino)quinolin-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 63375602

Frequently Asked Questions

What is the IUPAC name of [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 166978490) is [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is C=N/C=C(F)\C=C(/C)CNc1nc(C(=O)N2CC[C@H](O)C2)c2sccc2n1.
What is the InChIKey of [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is VEDIZZFTFMIRGX-UNXJIHCLSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-11(7-12(19)9-20-2)8-21-18-22-14-4-6-27-16(14)15(23-18)17(26)24-5-3-13(25)10-24/h4,6-7,9,13,25H,2-3,5,8,10H2,1H3,(H,21,22,23)/b11-7+,12-9+/t13-/m0/s1.
What are the key properties of [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 389.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 166978490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).