azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

C17H19N5OS — CID 142540064

IUPACazetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC=C/C=C(\N=C)C(C)Nc1nc(C(=O)N2CCC2)c2sccc2n1
InChIInChI=1S/C17H19N5OS/c1-4-6-12(18-3)11(2)19-17-20-13-7-10-24-15(13)14(21-17)16(23)22-8-5-9-22/h4,6-7,10-11H,1,3,5,8-9H2,2H3,(H,19,20,21)/b12-6-
InChIKeyDJVOLTSZTVNTPH-SDQBBNPISA-N
MW341.44 g/mol
LogP3.11
Rot. Bonds6

About azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 142540064) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID142540064
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Nameazetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC=C/C=C(\N=C)C(C)Nc1nc(C(=O)N2CCC2)c2sccc2n1
InChIInChI=1S/C17H19N5OS/c1-4-6-12(18-3)11(2)19-17-20-13-7-10-24-15(13)14(21-17)16(23)22-8-5-9-22/h4,6-7,10-11H,1,3,5,8-9H2,2H3,(H,19,20,21)/b12-6-
InChIKeyDJVOLTSZTVNTPH-SDQBBNPISA-N
XLogP3.11
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
azetidin-1-yl-[2-(pyrazin-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540478
[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
[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540229
[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
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 166978540
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 142540161
azetidin-1-yl-[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540212
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (CID 142540064) is azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is C=C/C=C(\N=C)C(C)Nc1nc(C(=O)N2CCC2)c2sccc2n1.
What is the InChIKey of azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is DJVOLTSZTVNTPH-SDQBBNPISA-N. The full InChI is InChI=1S/C17H19N5OS/c1-4-6-12(18-3)11(2)19-17-20-13-7-10-24-15(13)14(21-17)16(23)22-8-5-9-22/h4,6-7,10-11H,1,3,5,8-9H2,2H3,(H,19,20,21)/b12-6-.
What are the key properties of azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 341.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 142540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).